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AURORAFEINCHEMIE-ZINC06733629

 MMsINC code: MMs00480487
Type: Tautomer
Formula: C19H17N3
SMILES:   [nH]1c2c(cccc2)c(CCN)c1-c1cc2c(nccc2)cc1
InChI:   InChI=1/C19H17N3/c20-10-9-16-15-5-1-2-6-18(15)22-19(16)14-7-8-17-13(12-14)4-3-11-21-17/h1-8,11-12,22H,9-10,20H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.366 g/mol  logS: -4.38489  SlogP: 3.88427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937599  Sterimol/B1: 3.13864  Sterimol/B2: 4.29235  Sterimol/B3: 4.6596
  Sterimol/B4: 5.78487  Sterimol/L: 15.8798 
 
 Surface and Volume Properties
  Accessible surface: 543.751  Positive charged surface: 344.755  Negative charged surface: 188.847  Volume: 290.875
  Hydrophobic surface: 433.638  Hydrophilic surface: 110.113
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00480486
AURORAFEINCHEMIE-ZINC06733629