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PUBCHEM-ZINC05833023

 MMsINC code: MMs03406499
Type: Ionized
Formula: C14H25N2+
SMILES:   [NH+](CCC)(CCC)C1Cc2n(CC1)ccc2
InChI:   InChI=1/C14H24N2/c1-3-8-15(9-4-2)14-7-11-16-10-5-6-13(16)12-14/h5-6,10,14H,3-4,7-9,11-12H2,1-2H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.368 g/mol  logS: -1.19213  SlogP: 1.77417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174036  Sterimol/B1: 2.22427  Sterimol/B2: 3.78569  Sterimol/B3: 4.25197
  Sterimol/B4: 8.7716  Sterimol/L: 13.0634 
 
 Surface and Volume Properties
  Accessible surface: 494.497  Positive charged surface: 368.352  Negative charged surface: 126.145  Volume: 257.625
  Hydrophobic surface: 417.223  Hydrophilic surface: 77.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:


MMs03406498
PUBCHEM-ZINC05833023