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NCID-ZINC04934138

 MMsINC code: MMs02416969
Type: Tautomer
Formula: C8H15N
SMILES:   N1(C2CC(CC2)C1)CC
InChI:   InChI=1/C8H15N/c1-2-9-6-7-3-4-8(9)5-7/h7-8H,2-6H2,1H3/t7-,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.215 g/mol  logS: -0.79496  SlogP: 1.4906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301595  Sterimol/B1: 3.4571  Sterimol/B2: 3.57985  Sterimol/B3: 3.58183
  Sterimol/B4: 3.80118  Sterimol/L: 9.39723 
 
 Surface and Volume Properties
  Accessible surface: 318.899  Positive charged surface: 256.47  Negative charged surface: 62.4293  Volume: 144.625
  Hydrophobic surface: 292.275  Hydrophilic surface: 26.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02416968
NCID-ZINC04934138