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ASINEX-ZINC04181044

 MMsINC code: MMs00315566
Type: Neutral
Formula: C25H27ClN2O
SMILES:   Clc1ccc(cc1)C(=O)Nc1cc2C3C(CCC3)CN3CC4C(CCC4)c(c1)c23
InChI:   InChI=1/C25H27ClN2O/c26-18-9-7-15(8-10-18)25(29)27-19-11-22-20-5-1-3-16(20)13-28-14-17-4-2-6-21(17)23(12-19)24(22)28/h7-12,16-17,20-21H,1-6,13-14H2,(H,27,29)/t16-,17-,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.957 g/mol  logS: -7.04819  SlogP: 6.1933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507387  Sterimol/B1: 2.53445  Sterimol/B2: 4.2395  Sterimol/B3: 6.36766
  Sterimol/B4: 6.53412  Sterimol/L: 18.2549 
 
 Surface and Volume Properties
  Accessible surface: 658.573  Positive charged surface: 427.648  Negative charged surface: 230.925  Volume: 392.5
  Hydrophobic surface: 613.584  Hydrophilic surface: 44.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.