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ASINEX-ZINC01330560

 MMsINC code: MMs00237326
Type: Neutral
Formula: C24H24N2O
SMILES:   O=C(Nc1ccccc1-c1ccccc1)N1CC(CCC1)c1ccccc1
InChI:   InChI=1/C24H24N2O/c27-24(26-17-9-14-21(18-26)19-10-3-1-4-11-19)25-23-16-8-7-15-22(23)20-12-5-2-6-13-20/h1-8,10-13,15-16,21H,9,14,17-18H2,(H,25,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.469 g/mol  logS: -6.00489  SlogP: 5.7651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579272  Sterimol/B1: 2.55165  Sterimol/B2: 3.45376  Sterimol/B3: 3.9172
  Sterimol/B4: 9.48428  Sterimol/L: 17.2975 
 
 Surface and Volume Properties
  Accessible surface: 623.781  Positive charged surface: 380.324  Negative charged surface: 239.807  Volume: 368
  Hydrophobic surface: 595.263  Hydrophilic surface: 28.518
 
 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.