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PUBCHEM-ZINC02191269

 MMsINC code: MMs02883805
Type: Ionized
Formula: C15H25N4O2+
SMILES:   OCC[NH+]1CCN(CC1)c1ncc(cc1)C(=O)NCCC
InChI:   InChI=1/C15H24N4O2/c1-2-5-16-15(21)13-3-4-14(17-12-13)19-8-6-18(7-9-19)10-11-20/h3-4,12,20H,2,5-11H2,1H3,(H,16,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.391 g/mol  logS: -0.86032  SlogP: -1.0814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265549  Sterimol/B1: 2.69451  Sterimol/B2: 3.30416  Sterimol/B3: 3.39721
  Sterimol/B4: 5.80208  Sterimol/L: 19.2746 
 
 Surface and Volume Properties
  Accessible surface: 580.559  Positive charged surface: 478.126  Negative charged surface: 102.433  Volume: 303
  Hydrophobic surface: 426.321  Hydrophilic surface: 154.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02883804
PUBCHEM-ZINC02191269