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PUBCHEM-ZINC00481367

 MMsINC code: MMs02690138
Type: Ionized
Formula: C13H21N4O2+
SMILES:   OCC[NH+]1CCN(CC1)c1ncc(cc1)C(=O)NC
InChI:   InChI=1/C13H20N4O2/c1-14-13(19)11-2-3-12(15-10-11)17-6-4-16(5-7-17)8-9-18/h2-3,10,18H,4-9H2,1H3,(H,14,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.337 g/mol  logS: -0.33134  SlogP: -1.8616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035447  Sterimol/B1: 3.18636  Sterimol/B2: 3.30864  Sterimol/B3: 3.52332
  Sterimol/B4: 4.70999  Sterimol/L: 17.3366 
 
 Surface and Volume Properties
  Accessible surface: 516.457  Positive charged surface: 440.762  Negative charged surface: 75.6948  Volume: 265.375
  Hydrophobic surface: 376.796  Hydrophilic surface: 139.661
 
 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:


MMs02690137
PUBCHEM-ZINC00481367