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NCID-ZINC01625035

 MMsINC code: MMs02271896
Type: Tautomer
Formula: C18H20N2
SMILES:   [nH]1c2c(c3c1cccc3)c(c1c(CCN(C1)C)c2C)C
InChI:   InChI=1/C18H20N2/c1-11-15-10-20(3)9-8-13(15)12(2)18-17(11)14-6-4-5-7-16(14)19-18/h4-7,19H,8-10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.372 g/mol  logS: -4.21117  SlogP: 4.19221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242479  Sterimol/B1: 1.969  Sterimol/B2: 2.51825  Sterimol/B3: 2.99694
  Sterimol/B4: 7.72668  Sterimol/L: 15.1259 
 
 Surface and Volume Properties
  Accessible surface: 493.067  Positive charged surface: 328.119  Negative charged surface: 152.477  Volume: 277.125
  Hydrophobic surface: 471.609  Hydrophilic surface: 21.458
 
 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:


MMs02271895
NCID-ZINC01625035