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ASINEX-ZINC00803414

 MMsINC code: MMs00171379
Type: Neutral
Formula: C25H26N2O2
SMILES:   O=C(N1CCCC1)CCc1ccc(NC(=O)Cc2c3c(ccc2)cccc3)cc1
InChI:   InChI=1/C25H26N2O2/c28-24(18-21-8-5-7-20-6-1-2-9-23(20)21)26-22-13-10-19(11-14-22)12-15-25(29)27-16-3-4-17-27/h1-2,5-11,13-14H,3-4,12,15-18H2,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.495 g/mol  logS: -5.83013  SlogP: 4.57594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501068  Sterimol/B1: 2.59902  Sterimol/B2: 2.91255  Sterimol/B3: 5.28777
  Sterimol/B4: 7.15885  Sterimol/L: 21.211 
 
 Surface and Volume Properties
  Accessible surface: 715.11  Positive charged surface: 463.526  Negative charged surface: 241.806  Volume: 393.125
  Hydrophobic surface: 647.42  Hydrophilic surface: 67.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.