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NCID-ZINC01600014

 MMsINC code: MMs02253218
Type: Tautomer
Formula: C11H17N
SMILES:   NCc1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C11H17N/c1-7-5-8(2)10(4)11(6-12)9(7)3/h5H,6,12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.264 g/mol  logS: -2.94548  SlogP: 2.64538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976818  Sterimol/B1: 2.34921  Sterimol/B2: 2.82698  Sterimol/B3: 2.90277
  Sterimol/B4: 7.55565  Sterimol/L: 9.69532 
 
 Surface and Volume Properties
  Accessible surface: 381.133  Positive charged surface: 254.98  Negative charged surface: 126.153  Volume: 188.75
  Hydrophobic surface: 316.073  Hydrophilic surface: 65.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02253217
NCID-ZINC01600014