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NCID-ZINC04744219

 MMsINC code: MMs02399858
Type: Tautomer
Formula: C9H19N
SMILES:   N1CCC(CC1)(CCC)C
InChI:   InChI=1/C9H19N/c1-3-4-9(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)=25.1703 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: 0.219097  Sterimol/B1: 2.85052  Sterimol/B2: 3.76967  Sterimol/B3: 3.85086
  Sterimol/B4: 3.93731  Sterimol/L: 10.7514 
 
 Surface and Volume Properties
  Accessible surface: 348.414  Positive charged surface: 283.024  Negative charged surface: 65.3901  Volume: 168.75
  Hydrophobic surface: 282.085  Hydrophilic surface: 66.329
 
 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:


MMs02399857
NCID-ZINC04744219