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IFLAB-ZINC04076291

 MMsINC code: MMs02013063
Type: Tautomer
Formula: C13H24N+
SMILES:   [NH3+]C12CC3(CC(C1)CC(C3)C2)CCC
InChI:   InChI=1/C13H23N/c1-2-3-12-5-10-4-11(6-12)8-13(14,7-10)9-12/h10-11H,2-9,14H2,1H3/p+1/t10-,11+,12-,13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.342 g/mol  logS: -3.62965  SlogP: 2.3674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227022  Sterimol/B1: 3.3667  Sterimol/B2: 3.65155  Sterimol/B3: 3.65255
  Sterimol/B4: 4.92889  Sterimol/L: 11.9369 
 
 Surface and Volume Properties
  Accessible surface: 409.516  Positive charged surface: 352.236  Negative charged surface: 57.2798  Volume: 219
  Hydrophobic surface: 325.359  Hydrophilic surface: 84.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:


MMs02013062
IFLAB-ZINC04076291