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CHEMDIV-ZINC05028631

MMsINC code: MMs00980108

Type: Neutral
Formula: C27H25N3O2
SMILES:   O(CC)c1ccc(cc1)C1=NN=C2C1=CN(c1c2cc(cc1)C)Cc1cc(OC)ccc1
InChI:   InChI=1/C27H25N3O2/c1-4-32-21-11-9-20(10-12-21)26-24-17-30(16-19-6-5-7-22(15-19)31-3)25-13-8-18(2)14-23(25)27(24)29-28-26/h5-15,17H,4,16H2,1-3H3

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Potential Energy
Epot(MMFF94)=185.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -7.26754  SlogP: 5.77982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605874  Sterimol/B1: 3.45633  Sterimol/B2: 4.42026  Sterimol/B3: 5.85373
  Sterimol/B4: 7.71905  Sterimol/L: 18.7435 
 
 Surface and Volume Properties
  Accessible surface: 735.336  Positive charged surface: 463.39  Negative charged surface: 271.946  Volume: 419.625
  Hydrophobic surface: 624.616  Hydrophilic surface: 110.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.