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CHEMDIV-ZINC05186459

 MMsINC code: MMs00994674
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+

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Potential Energy
Epot(MMFF94)=136.919 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: 0.282804  Sterimol/B1: 1.969  Sterimol/B2: 5.58228  Sterimol/B3: 6.19671
  Sterimol/B4: 7.64407  Sterimol/L: 15.7929 
 
 Surface and Volume Properties
  Accessible surface: 595.86  Positive charged surface: 311.994  Negative charged surface: 283.865  Volume: 385.25
  Hydrophobic surface: 463.858  Hydrophilic surface: 132.002
 
 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.