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COMGENEX-ZINC04796910

 MMsINC code: MMs01162301
Type: Neutral
Formula: C25H27ClN2O
SMILES:   Clc1ccccc1Cn1cccc1CN(C(=O)C(CC)c1ccccc1)CC=C
InChI:   InChI=1/C25H27ClN2O/c1-3-16-28(25(29)23(4-2)20-11-6-5-7-12-20)19-22-14-10-17-27(22)18-21-13-8-9-15-24(21)26/h3,5-15,17,23H,1,4,16,18-19H2,2H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.957 g/mol  logS: -5.45995  SlogP: 6.431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180371  Sterimol/B1: 3.33021  Sterimol/B2: 5.65713  Sterimol/B3: 5.76463
  Sterimol/B4: 6.65754  Sterimol/L: 16.7768 
 
 Surface and Volume Properties
  Accessible surface: 689.204  Positive charged surface: 372.132  Negative charged surface: 317.072  Volume: 415.375
  Hydrophobic surface: 578.286  Hydrophilic surface: 110.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.