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PUBCHEM-ZINC01232239

 MMsINC code: MMs02790814
Type: Neutral
Formula: C9H17N
SMILES:   NC(C)C1C2CC(C1)CC2
InChI:   InChI=1/C9H17N/c1-6(10)9-5-7-2-3-8(9)4-7/h6-9H,2-5,10H2,1H3/t6-,7+,8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.242 g/mol  logS: -2.19666  SlogP: 1.7698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291197  Sterimol/B1: 2.54169  Sterimol/B2: 3.19782  Sterimol/B3: 3.8895
  Sterimol/B4: 4.30252  Sterimol/L: 10.1647 
 
 Surface and Volume Properties
  Accessible surface: 331.241  Positive charged surface: 260.809  Negative charged surface: 70.4318  Volume: 160.625
  Hydrophobic surface: 271.275  Hydrophilic surface: 59.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules


MMs02790815
PUBCHEM-ZINC01232239