logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMDIV-ZINC04794352

 MMsINC code: MMs00957224
Type: Neutral
Formula: C29H27ClN4O2
SMILES:   Clc1cc(N2CCN(CC2)C(=O)C2c3c(cccc3)C(=O)N(C)C2c2c3c([nH]c2)cc
cc3)ccc1
InChI:   InChI=1/C29H27ClN4O2/c1-32-27(24-18-31-25-12-5-4-9-21(24)25)26(22-10-2-3-11-23(22)28(32)35)29(36)34-15-13-33(14-16-34)20-8-6-7-19(30)17-20/h2-12,17-18,26-27,31H,13-16H2,1H3/t26-,27+/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=185.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.014 g/mol  logS: -6.21271  SlogP: 5.1761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167251  Sterimol/B1: 2.0268  Sterimol/B2: 3.93296  Sterimol/B3: 8.70547
  Sterimol/B4: 8.80606  Sterimol/L: 17.0009 
 
 Surface and Volume Properties
  Accessible surface: 753.173  Positive charged surface: 428.16  Negative charged surface: 321.372  Volume: 469.125
  Hydrophobic surface: 662.779  Hydrophilic surface: 90.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.