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NCID-ZINC01621615

 MMsINC code: MMs02269484
Type: Tautomer
Formula: C16H18N2
SMILES:   [nH]1c2c(c3c1cccc3)c(C)c(cc2C)CCN
InChI:   InChI=1/C16H18N2/c1-10-9-12(7-8-17)11(2)15-13-5-3-4-6-14(13)18-16(10)15/h3-6,9,18H,7-8,17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.334 g/mol  logS: -3.88224  SlogP: 3.43911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441034  Sterimol/B1: 1.99598  Sterimol/B2: 2.87241  Sterimol/B3: 2.97729
  Sterimol/B4: 8.44369  Sterimol/L: 14.2725 
 
 Surface and Volume Properties
  Accessible surface: 474.552  Positive charged surface: 293.251  Negative charged surface: 168.831  Volume: 250.5
  Hydrophobic surface: 392.178  Hydrophilic surface: 82.374
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02269483
NCID-ZINC01621615