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CHEMDIV-ZINC05186456

 MMsINC code: MMs00994673
Type: Neutral
Formula: C27H20N2O2
SMILES:   O=C1N(c2ccccc2C#N)C(=O)C2C1C1(c3c(cccc3)C2(c2c1cccc2)C)C
InChI:   InChI=1/C27H20N2O2/c1-26-17-10-4-6-12-19(17)27(2,20-13-7-5-11-18(20)26)23-22(26)24(30)29(25(23)31)21-14-8-3-9-16(21)15-28/h3-14,22-23H,1-2H3/t22-,23-,26-,27+/m1/s1

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Potential Energy
Epot(MMFF94)=187.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.469 g/mol  logS: -6.56412  SlogP: 4.30308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268349  Sterimol/B1: 1.969  Sterimol/B2: 5.47722  Sterimol/B3: 5.79862
  Sterimol/B4: 7.7683  Sterimol/L: 14.8648 
 
 Surface and Volume Properties
  Accessible surface: 620.008  Positive charged surface: 316.659  Negative charged surface: 303.35  Volume: 386.75
  Hydrophobic surface: 484.598  Hydrophilic surface: 135.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.