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PUBCHEM-ZINC06095316

 MMsINC code: MMs03541393
Type: Neutral
Formula: C13H24N4O
SMILES:   Oc1ccccc1CNCCNCCNCCN
InChI:   InChI=1/C13H24N4O/c14-5-6-15-7-8-16-9-10-17-11-12-3-1-2-4-13(12)18/h1-4,15-18H,5-11,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.362 g/mol  logS: 0.01133  SlogP: -0.1139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290094  Sterimol/B1: 2.12108  Sterimol/B2: 2.8535  Sterimol/B3: 4.50383
  Sterimol/B4: 4.67559  Sterimol/L: 20.3031 
 
 Surface and Volume Properties
  Accessible surface: 568.797  Positive charged surface: 447.764  Negative charged surface: 121.032  Volume: 269.875
  Hydrophobic surface: 412.344  Hydrophilic surface: 156.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03541394
PUBCHEM-ZINC06095316