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PUBCHEM-ZINC05513907

 MMsINC code: MMs03293656
Type: Ionized
Formula: C13H26N+
SMILES:   [NH2+](CCCC)C1C2CC(CC2)C1(C)C
InChI:   InChI=1/C13H25N/c1-4-5-8-14-12-10-6-7-11(9-10)13(12,2)3/h10-12,14H,4-9H2,1-3H3/p+1/t10-,11+,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.358 g/mol  logS: -2.3517  SlogP: 2.1746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124358  Sterimol/B1: 3.5337  Sterimol/B2: 3.74544  Sterimol/B3: 4.20874
  Sterimol/B4: 4.56647  Sterimol/L: 13.6873 
 
 Surface and Volume Properties
  Accessible surface: 451.194  Positive charged surface: 361.718  Negative charged surface: 89.4764  Volume: 236.5
  Hydrophobic surface: 387.585  Hydrophilic surface: 63.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03293655
PUBCHEM-ZINC05513907