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CHEMDIV-ZINC00215748

 MMsINC code: MMs00841769
Type: Tautomer
Formula: C14H18N2
SMILES:   [nH]1cc(c2c1cccc2)CNC1CCCC1
InChI:   InChI=1/C14H18N2/c1-2-6-12(5-1)15-9-11-10-16-14-8-4-3-7-13(11)14/h3-4,7-8,10,12,15-16H,1-2,5-6,9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.312 g/mol  logS: -2.3712  SlogP: 3.4665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666031  Sterimol/B1: 2.56093  Sterimol/B2: 3.18769  Sterimol/B3: 3.40056
  Sterimol/B4: 6.88042  Sterimol/L: 13.8707 
 
 Surface and Volume Properties
  Accessible surface: 457.289  Positive charged surface: 307.258  Negative charged surface: 145.037  Volume: 230.875
  Hydrophobic surface: 391.937  Hydrophilic surface: 65.352
 
 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:


MMs00841768
CHEMDIV-ZINC00215748