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


CHEMDIV-ZINC04894142

 MMsINC code: MMs00961795
Type: Neutral
Formula: C24H27ClN2O2
SMILES:   Clc1ccccc1CN1C(c2c(cccc2)C1=O)C(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C24H27ClN2O2/c1-15-8-7-13-21(16(15)2)26-23(28)22-18-10-4-5-11-19(18)24(29)27(22)14-17-9-3-6-12-20(17)25/h3-6,9-12,15-16,21-22H,7-8,13-14H2,1-2H3,(H,26,28)/t15-,16-,21+,22+/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)=108.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.945 g/mol  logS: -6.41031  SlogP: 5.3399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111577  Sterimol/B1: 3.26862  Sterimol/B2: 4.39052  Sterimol/B3: 6.15582
  Sterimol/B4: 6.75659  Sterimol/L: 16.4537 
 
 Surface and Volume Properties
  Accessible surface: 655.896  Positive charged surface: 381.947  Negative charged surface: 273.949  Volume: 398.5
  Hydrophobic surface: 568.138  Hydrophilic surface: 87.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.