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ASINEX-ZINC01366524

 MMsINC code: MMs00249065
Type: Neutral
Formula: C27H27N3O2
SMILES:   O=C1Nc2c(C=C1CN(C(=O)c1ccncc1)CCc1ccccc1C)c(ccc2C)C
InChI:   InChI=1/C27H27N3O2/c1-18-6-4-5-7-21(18)12-15-30(27(32)22-10-13-28-14-11-22)17-23-16-24-19(2)8-9-20(3)25(24)29-26(23)31/h4-11,13-14,16H,12,15,17H2,1-3H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -5.7388  SlogP: 4.72743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939462  Sterimol/B1: 2.50017  Sterimol/B2: 3.35324  Sterimol/B3: 4.77153
  Sterimol/B4: 9.96816  Sterimol/L: 16.7459 
 
 Surface and Volume Properties
  Accessible surface: 686.533  Positive charged surface: 433.452  Negative charged surface: 253.081  Volume: 423.375
  Hydrophobic surface: 610.9  Hydrophilic surface: 75.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.