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NCID-ZINC01703733

 MMsINC code: MMs02332737
Type: Tautomer
Formula: C15H20N2
SMILES:   [nH]1cc(c2c1cccc2)C(N1CCCCC1)C
InChI:   InChI=1/C15H20N2/c1-12(17-9-5-2-6-10-17)14-11-16-15-8-4-3-7-13(14)15/h3-4,7-8,11-12,16H,2,5-6,9-10H2,1H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.339 g/mol  logS: -2.62759  SlogP: 3.8103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105855  Sterimol/B1: 2.18346  Sterimol/B2: 2.47804  Sterimol/B3: 4.45594
  Sterimol/B4: 6.08685  Sterimol/L: 13.9473 
 
 Surface and Volume Properties
  Accessible surface: 459.645  Positive charged surface: 321.08  Negative charged surface: 134.678  Volume: 248.375
  Hydrophobic surface: 401.919  Hydrophilic surface: 57.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02332736
NCID-ZINC01703733