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PUBCHEM-ZINC05764300

 MMsINC code: MMs03377787
Type: Neutral
Formula: C9H17N
SMILES:   N(C)C1(C2CC(C1)CC2)C
InChI:   InChI=1/C9H17N/c1-9(10-2)6-7-3-4-8(9)5-7/h7-8,10H,3-6H2,1-2H3/t7-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.242 g/mol  logS: -1.25556  SlogP: 1.7845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.307297  Sterimol/B1: 2.00262  Sterimol/B2: 3.36718  Sterimol/B3: 3.74585
  Sterimol/B4: 5.33829  Sterimol/L: 9.96997 
 
 Surface and Volume Properties
  Accessible surface: 327.663  Positive charged surface: 265.365  Negative charged surface: 62.2979  Volume: 160.75
  Hydrophobic surface: 295.477  Hydrophilic surface: 32.186
 
 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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Ions/Tautomers related molecules


MMs03377788
PUBCHEM-ZINC05764300