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PUBCHEM-ZINC05650420

 MMsINC code: MMs03336676
Type: Ionized
Formula: C14H26N+
SMILES:   [NH2+](CCC12CC3CC(C1)CC(C2)C3)CC
InChI:   InChI=1/C14H25N/c1-2-15-4-3-14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13,15H,2-10H2,1H3/p+1/t11-,12+,13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.369 g/mol  logS: -4.52014  SlogP: 2.1762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130334  Sterimol/B1: 3.6495  Sterimol/B2: 3.65068  Sterimol/B3: 3.65355
  Sterimol/B4: 4.1856  Sterimol/L: 13.8832 
 
 Surface and Volume Properties
  Accessible surface: 447.682  Positive charged surface: 385.603  Negative charged surface: 62.0786  Volume: 239.5
  Hydrophobic surface: 388.051  Hydrophilic surface: 59.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03336675
PUBCHEM-ZINC05650420