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COMGENEX-ZINC06724753

 MMsINC code: MMs01195352
Type: Neutral
Formula: C24H23ClN2O2
SMILES:   Clc1ccc(cc1)C(CC(=O)NCc1occc1)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C24H23ClN2O2/c1-2-27-16-22(20-7-3-4-8-23(20)27)21(17-9-11-18(25)12-10-17)14-24(28)26-15-19-6-5-13-29-19/h3-13,16,21H,2,14-15H2,1H3,(H,26,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.913 g/mol  logS: -5.88174  SlogP: 6.2788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196561  Sterimol/B1: 2.36664  Sterimol/B2: 2.4448  Sterimol/B3: 8.16029
  Sterimol/B4: 10.6509  Sterimol/L: 16.8077 
 
 Surface and Volume Properties
  Accessible surface: 702.539  Positive charged surface: 381.407  Negative charged surface: 317.086  Volume: 393.75
  Hydrophobic surface: 620.742  Hydrophilic surface: 81.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.