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CHEMBRIDGE-ZINC01447013

 MMsINC code: MMs00694041
Type: Tautomer
Formula: C21H20N2
SMILES:   n1c2c(n(Cc3cc4c(cc3)cccc4)c1CCC)cccc2
InChI:   InChI=1/C21H20N2/c1-2-7-21-22-19-10-5-6-11-20(19)23(21)15-16-12-13-17-8-3-4-9-18(17)14-16/h3-6,8-14H,2,7,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.405 g/mol  logS: -6.05365  SlogP: 5.45667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933633  Sterimol/B1: 2.0923  Sterimol/B2: 3.58666  Sterimol/B3: 3.75603
  Sterimol/B4: 10.1216  Sterimol/L: 14.475 
 
 Surface and Volume Properties
  Accessible surface: 555.337  Positive charged surface: 325.072  Negative charged surface: 220.671  Volume: 316.125
  Hydrophobic surface: 500.642  Hydrophilic surface: 54.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Parent related molecule:


MMs00694040
CHEMBRIDGE-ZINC01447013