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ASINEX-ZINC00930723

 MMsINC code: MMs00224554
Type: Neutral
Formula: C27H27N3O2
SMILES:   O=C1N(Cc2ccc(cc2)-c2ccccc2)C(=Nc2c1cc(NC(=O)CC)cc2)CCC
InChI:   InChI=1/C27H27N3O2/c1-3-8-25-29-24-16-15-22(28-26(31)4-2)17-23(24)27(32)30(25)18-19-11-13-21(14-12-19)20-9-6-5-7-10-20/h5-7,9-17H,3-4,8,18H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -7.41531  SlogP: 6.4546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648742  Sterimol/B1: 2.23079  Sterimol/B2: 2.95739  Sterimol/B3: 5.45359
  Sterimol/B4: 12.0691  Sterimol/L: 20.6494 
 
 Surface and Volume Properties
  Accessible surface: 747.411  Positive charged surface: 455.048  Negative charged surface: 279.899  Volume: 427.125
  Hydrophobic surface: 617.267  Hydrophilic surface: 130.144
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.