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CHEMBRIDGE-ZINC02913122

 MMsINC code: MMs00740871
Type: Tautomer
Formula: C26H21N3
SMILES:   n1c2cc(\N=C\c3c4c(ccc3)cccc4)ccc2n(Cc2ccccc2)c1C
InChI:   InChI=1/C26H21N3/c1-19-28-25-16-23(14-15-26(25)29(19)18-20-8-3-2-4-9-20)27-17-22-12-7-11-21-10-5-6-13-24(21)22/h2-17H,18H2,1H3/b27-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.475 g/mol  logS: -7.2614  SlogP: 6.56322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988208  Sterimol/B1: 2.21052  Sterimol/B2: 2.26515  Sterimol/B3: 6.30453
  Sterimol/B4: 7.25961  Sterimol/L: 18.5443 
 
 Surface and Volume Properties
  Accessible surface: 667.015  Positive charged surface: 369.04  Negative charged surface: 287.036  Volume: 382.625
  Hydrophobic surface: 618.07  Hydrophilic surface: 48.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00740870
CHEMBRIDGE-ZINC02913122