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


CHEMDIV-ZINC04793765

 MMsINC code: MMs00957006
Type: Neutral
Formula: C29H29N3O4
SMILES:   O(C)c1ccc(OC)cc1CNC(=O)C1c2c(cccc2)C(=O)N(C)C1c1c2c(n(c1)C)c
ccc2
InChI:   InChI=1/C29H29N3O4/c1-31-17-23(20-9-7-8-12-24(20)31)27-26(21-10-5-6-11-22(21)29(34)32(27)2)28(33)30-16-18-15-19(35-3)13-14-25(18)36-4/h5-15,17,26-27H,16H2,1-4H3,(H,30,33)/t26-,27+/m1/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)=113.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.568 g/mol  logS: -5.47649  SlogP: 5.1435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138672  Sterimol/B1: 3.38414  Sterimol/B2: 5.028  Sterimol/B3: 7.12646
  Sterimol/B4: 7.20496  Sterimol/L: 18.3308 
 
 Surface and Volume Properties
  Accessible surface: 774.178  Positive charged surface: 554.687  Negative charged surface: 215.563  Volume: 466.5
  Hydrophobic surface: 701.506  Hydrophilic surface: 72.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.