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NCID-ZINC05046178

 MMsINC code: MMs02431661
Type: Tautomer
Formula: C8H15N
SMILES:   NC1(C2CC(C1)CC2)C
InChI:   InChI=1/C8H15N/c1-8(9)5-6-2-3-7(8)4-6/h6-7H,2-5,9H2,1H3/t6-,7+,8+/m0/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=43.8841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.215 g/mol  logS: -1.17998  SlogP: 1.5238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.476605  Sterimol/B1: 2.1297  Sterimol/B2: 3.37258  Sterimol/B3: 3.77575
  Sterimol/B4: 5.09262  Sterimol/L: 8.45832 
 
 Surface and Volume Properties
  Accessible surface: 307.497  Positive charged surface: 234.541  Negative charged surface: 72.9559  Volume: 142.625
  Hydrophobic surface: 242.651  Hydrophilic surface: 64.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02431660
NCID-ZINC05046178