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PUBCHEM-ZINC05011389

 MMsINC code: MMs03189177
Type: Ionized
Formula: C15H29N4+3
SMILES:   [NH2+]1CCC[NH2+]CCC[NH2+]C(c2nc(ccc2)C1C)C
InChI:   InChI=1/C15H26N4/c1-12-14-6-3-7-15(19-14)13(2)18-11-5-9-16-8-4-10-17-12/h3,6-7,12-13,16-18H,4-5,8-11H2,1-2H3/p+3/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.425 g/mol  logS: -0.81415  SlogP: -1.1214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127946  Sterimol/B1: 2.40516  Sterimol/B2: 2.85698  Sterimol/B3: 3.77889
  Sterimol/B4: 9.40125  Sterimol/L: 12.6266 
 
 Surface and Volume Properties
  Accessible surface: 500.873  Positive charged surface: 410.057  Negative charged surface: 90.8155  Volume: 296.25
  Hydrophobic surface: 379.868  Hydrophilic surface: 121.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 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:


MMs03189176
PUBCHEM-ZINC05011389