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NCID-ZINC05464315

 MMsINC code: MMs02464661
Type: Tautomer
Formula: C13H18N2
SMILES:   [nH]1ccnc1C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C13H18N2/c1-2-15-12(14-1)13-6-9-3-10(7-13)5-11(4-9)8-13/h1-2,9-11H,3-8H2,(H,14,15)/t9-,10+,11-,13-

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Potential Energy
Epot(MMFF94)=34.6083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.301 g/mol  logS: -3.3719  SlogP: 2.8775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251256  Sterimol/B1: 3.43964  Sterimol/B2: 3.86996  Sterimol/B3: 3.87103
  Sterimol/B4: 4.29119  Sterimol/L: 11.1741 
 
 Surface and Volume Properties
  Accessible surface: 395.453  Positive charged surface: 313.595  Negative charged surface: 81.8579  Volume: 208.875
  Hydrophobic surface: 340.468  Hydrophilic surface: 54.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02464660
NCID-ZINC05464315