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NCID-ZINC01601226

 MMsINC code: MMs02254188
Type: Tautomer
Formula: C9H17N
SMILES:   N1CCC2(CCCC2)CC1
InChI:   InChI=1/C9H17N/c1-2-4-9(3-1)5-7-10-8-6-9/h10H,1-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.242 g/mol  logS: -2.07047  SlogP: 1.9302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329698  Sterimol/B1: 2.47129  Sterimol/B2: 3.05567  Sterimol/B3: 4.34341
  Sterimol/B4: 4.39889  Sterimol/L: 9.40452 
 
 Surface and Volume Properties
  Accessible surface: 327.388  Positive charged surface: 274.325  Negative charged surface: 53.063  Volume: 160.875
  Hydrophobic surface: 299.46  Hydrophilic surface: 27.928
 
 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:


MMs02254187
NCID-ZINC01601226