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NCID-ZINC04963561

 MMsINC code: MMs02420202
Type: Tautomer
Formula: C10H19N
SMILES:   N1CCC2(CC(CC2)C)CC1
InChI:   InChI=1/C10H19N/c1-9-2-3-10(8-9)4-6-11-7-5-10/h9,11H,2-8H2,1H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.269 g/mol  logS: -2.58569  SlogP: 2.1762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298353  Sterimol/B1: 2.56195  Sterimol/B2: 3.14033  Sterimol/B3: 3.92987
  Sterimol/B4: 4.87174  Sterimol/L: 10.4332 
 
 Surface and Volume Properties
  Accessible surface: 357.357  Positive charged surface: 300.076  Negative charged surface: 57.2808  Volume: 175.625
  Hydrophobic surface: 308.288  Hydrophilic surface: 49.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02420201
NCID-ZINC04963561