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CHEMDIV-ZINC03893667

 MMsINC code: MMs00917213
Type: Tautomer
Formula: C18H21N3
SMILES:   [nH]1c2c(cc(cc2N2CCN(CC2)C)C)c2c1cccc2
InChI:   InChI=1/C18H21N3/c1-13-11-15-14-5-3-4-6-16(14)19-18(15)17(12-13)21-9-7-20(2)8-10-21/h3-6,11-12,19H,7-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.387 g/mol  logS: -3.96952  SlogP: 3.38132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649657  Sterimol/B1: 1.969  Sterimol/B2: 3.56997  Sterimol/B3: 3.60377
  Sterimol/B4: 9.40572  Sterimol/L: 15.6228 
 
 Surface and Volume Properties
  Accessible surface: 534.83  Positive charged surface: 380.19  Negative charged surface: 142.645  Volume: 292.625
  Hydrophobic surface: 506.473  Hydrophilic surface: 28.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00917212
CHEMDIV-ZINC03893667