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CHEMBRIDGE-ZINC02900457

 MMsINC code: MMs00738831
Type: Tautomer
Formula: C30H23N3
SMILES:   [nH]1c(c(nc1-c1c2c(n(c1)C)cccc2)-c1ccc(cc1)-c1ccccc1)-c1cccc
c1
InChI:   InChI=1/C30H23N3/c1-33-20-26(25-14-8-9-15-27(25)33)30-31-28(23-12-6-3-7-13-23)29(32-30)24-18-16-22(17-19-24)21-10-4-2-5-11-21/h2-20H,1H3,(H,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.535 g/mol  logS: -10.0754  SlogP: 7.9286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221295  Sterimol/B1: 2.93675  Sterimol/B2: 3.24526  Sterimol/B3: 6.7388
  Sterimol/B4: 6.98713  Sterimol/L: 19.7931 
 
 Surface and Volume Properties
  Accessible surface: 741.919  Positive charged surface: 408.789  Negative charged surface: 316.193  Volume: 433.625
  Hydrophobic surface: 706.645  Hydrophilic surface: 35.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00738830
CHEMBRIDGE-ZINC02900457