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PUBCHEM-ZINC01996503

 MMsINC code: MMs02839494
Type: Neutral
Formula: C9H17N
SMILES:   N(C(CC1CCC=C1)C)C
InChI:   InChI=1/C9H17N/c1-8(10-2)7-9-5-3-4-6-9/h3,5,8-10H,4,6-7H2,1-2H3/t8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.242 g/mol  logS: -1.00819  SlogP: 1.9506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112289  Sterimol/B1: 2.47076  Sterimol/B2: 2.56787  Sterimol/B3: 3.33267
  Sterimol/B4: 5.53961  Sterimol/L: 10.5481 
 
 Surface and Volume Properties
  Accessible surface: 361.496  Positive charged surface: 288.062  Negative charged surface: 73.4339  Volume: 166.5
  Hydrophobic surface: 295.278  Hydrophilic surface: 66.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs02839495
PUBCHEM-ZINC01996503