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ASINEX-ZINC01366718

 MMsINC code: MMs00249162
Type: Neutral
Formula: C25H23N3O3
SMILES:   O(C)c1cc2NC(=O)C(=Cc2cc1)CN(C(=O)c1ccncc1)CCc1ccccc1
InChI:   InChI=1/C25H23N3O3/c1-31-22-8-7-20-15-21(24(29)27-23(20)16-22)17-28(14-11-18-5-3-2-4-6-18)25(30)19-9-12-26-13-10-19/h2-10,12-13,15-16H,11,14,17H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -4.68087  SlogP: 3.81077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754394  Sterimol/B1: 2.21722  Sterimol/B2: 5.38175  Sterimol/B3: 5.53924
  Sterimol/B4: 7.28724  Sterimol/L: 18.9091 
 
 Surface and Volume Properties
  Accessible surface: 676.637  Positive charged surface: 446.053  Negative charged surface: 230.584  Volume: 397.25
  Hydrophobic surface: 568.571  Hydrophilic surface: 108.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.