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NCID-ZINC04900998

 MMsINC code: MMs02415343
Type: Tautomer
Formula: C10H19N
SMILES:   N(CC)(CC)C1CCCC=C1
InChI:   InChI=1/C10H19N/c1-3-11(4-2)10-8-6-5-7-9-10/h6,8,10H,3-5,7,9H2,1-2H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.269 g/mol  logS: -1.39642  SlogP: 2.4369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220865  Sterimol/B1: 2.44956  Sterimol/B2: 3.02081  Sterimol/B3: 3.97764
  Sterimol/B4: 6.21233  Sterimol/L: 10.2564 
 
 Surface and Volume Properties
  Accessible surface: 374.234  Positive charged surface: 285.099  Negative charged surface: 89.1352  Volume: 184
  Hydrophobic surface: 307.338  Hydrophilic surface: 66.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02415342
NCID-ZINC04900998