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PUBCHEM-ZINC05843696

 MMsINC code: MMs03412255
Type: Ionized
Formula: C13H24N+
SMILES:   [NH2+]1C2C3C(CCC2CCC1)CCCC3
InChI:   InChI=1/C13H23N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h10-14H,1-9H2/p+1/t10-,11-,12+,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.1557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.342 g/mol  logS: -2.87656  SlogP: 1.9286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105735  Sterimol/B1: 2.59294  Sterimol/B2: 3.07358  Sterimol/B3: 3.70821
  Sterimol/B4: 4.85912  Sterimol/L: 12.3239 
 
 Surface and Volume Properties
  Accessible surface: 410.481  Positive charged surface: 366.757  Negative charged surface: 43.7245  Volume: 221.875
  Hydrophobic surface: 379.129  Hydrophilic surface: 31.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03412254
PUBCHEM-ZINC05843696