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CHEMBRIDGE-ZINC05013593

 MMsINC code: MMs00826429
Type: Neutral
Formula: C27H23N3O
SMILES:   O=C1N(c2c(cccc2)C1(c1c2c([nH]c1C)cccc2)c1c2c([nH]c1C)cccc2)C
InChI:   InChI=1/C27H23N3O/c1-16-24(18-10-4-7-13-21(18)28-16)27(20-12-6-9-15-23(20)30(3)26(27)31)25-17(2)29-22-14-8-5-11-19(22)25/h4-15,28-29H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.501 g/mol  logS: -6.15635  SlogP: 5.57684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.377563  Sterimol/B1: 2.90662  Sterimol/B2: 4.65708  Sterimol/B3: 5.25917
  Sterimol/B4: 8.29856  Sterimol/L: 13.0799 
 
 Surface and Volume Properties
  Accessible surface: 605.495  Positive charged surface: 375.3  Negative charged surface: 228.454  Volume: 394.5
  Hydrophobic surface: 533.664  Hydrophilic surface: 71.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.