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PUBCHEM-ZINC05933496

 MMsINC code: MMs03451396
Type: Ionized
Formula: C13H26N4+2
SMILES:   [NH2+](Cc1ccccc1)CCNCC[NH2+]CCN
InChI:   InChI=1/C13H24N4/c14-6-7-15-8-9-16-10-11-17-12-13-4-2-1-3-5-13/h1-5,15-17H,6-12,14H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.379 g/mol  logS: -0.30184  SlogP: -1.8719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323356  Sterimol/B1: 2.88311  Sterimol/B2: 2.99215  Sterimol/B3: 4.15119
  Sterimol/B4: 4.35569  Sterimol/L: 20.3255 
 
 Surface and Volume Properties
  Accessible surface: 567.845  Positive charged surface: 464.921  Negative charged surface: 102.923  Volume: 271.125
  Hydrophobic surface: 411.841  Hydrophilic surface: 156.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs03451395
PUBCHEM-ZINC05933496