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NCID-ZINC01698152

 MMsINC code: MMs02328527
Type: Tautomer
Formula: C9H19N
SMILES:   N1CCC(CC1)(CC)CC
InChI:   InChI=1/C9H19N/c1-3-9(4-2)5-7-10-8-6-9/h10H,3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.258 g/mol  logS: -2.17251  SlogP: 2.1762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.353285  Sterimol/B1: 2.38742  Sterimol/B2: 3.37505  Sterimol/B3: 3.44251
  Sterimol/B4: 5.26969  Sterimol/L: 9.51618 
 
 Surface and Volume Properties
  Accessible surface: 337.595  Positive charged surface: 268.279  Negative charged surface: 69.3154  Volume: 168.625
  Hydrophobic surface: 269.257  Hydrophilic surface: 68.338
 
 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:


MMs02328526
NCID-ZINC01698152