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ASINEX-ZINC01366983

 MMsINC code: MMs00249290
Type: Neutral
Formula: C25H24N4O3
SMILES:   O(CC)c1cc2C=C(CN(C(=O)c3nccnc3)CCc3ccccc3)C(=O)Nc2cc1
InChI:   InChI=1/C25H24N4O3/c1-2-32-21-8-9-22-19(15-21)14-20(24(30)28-22)17-29(13-10-18-6-4-3-5-7-18)25(31)23-16-26-11-12-27-23/h3-9,11-12,14-16H,2,10,13,17H2,1H3,(H,28,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.492 g/mol  logS: -3.90286  SlogP: 3.59587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609644  Sterimol/B1: 3.04222  Sterimol/B2: 4.77209  Sterimol/B3: 5.53848
  Sterimol/B4: 6.16404  Sterimol/L: 20.3719 
 
 Surface and Volume Properties
  Accessible surface: 702.209  Positive charged surface: 473.234  Negative charged surface: 228.975  Volume: 413
  Hydrophobic surface: 566.414  Hydrophilic surface: 135.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.