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AURORAFEINCHEMIE-ZINC06780113

 MMsINC code: MMs00481767
Type: Tautomer
Formula: C10H21N
SMILES:   NC1CCCCC1CC(C)C
InChI:   InChI=1/C10H21N/c1-8(2)7-9-5-3-4-6-10(9)11/h8-10H,3-7,11H2,1-2H3/t9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.7864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.285 g/mol  logS: -2.50047  SlogP: 2.55  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191563  Sterimol/B1: 2.26694  Sterimol/B2: 2.7173  Sterimol/B3: 4.29886
  Sterimol/B4: 4.93103  Sterimol/L: 11.204 
 
 Surface and Volume Properties
  Accessible surface: 374.415  Positive charged surface: 292.792  Negative charged surface: 81.6232  Volume: 186.625
  Hydrophobic surface: 291.453  Hydrophilic surface: 82.962
 
 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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Parent related molecule:


MMs00481766
AURORAFEINCHEMIE-ZINC06780113