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NCID-ZINC01627302

 MMsINC code: MMs02273537
Type: Tautomer
Formula: C15H16N2
SMILES:   [nH]1c2c(c3c1cccc3)ccc(CCN)c2C
InChI:   InChI=1/C15H16N2/c1-10-11(8-9-16)6-7-13-12-4-2-3-5-14(12)17-15(10)13/h2-7,17H,8-9,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.307 g/mol  logS: -3.40832  SlogP: 3.13069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352635  Sterimol/B1: 2.17637  Sterimol/B2: 2.51623  Sterimol/B3: 3.23811
  Sterimol/B4: 6.38035  Sterimol/L: 14.8552 
 
 Surface and Volume Properties
  Accessible surface: 452.782  Positive charged surface: 276.104  Negative charged surface: 164.207  Volume: 234.75
  Hydrophobic surface: 370.824  Hydrophilic surface: 81.958
 
 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:


MMs02273536
NCID-ZINC01627302