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PUBCHEM-ZINC06238753

 MMsINC code: MMs03629918
Type: Neutral
Formula: C13H21N3O3
SMILES:   OCC(NCCCNc1ccc([N+](=O)[O-])cc1)(C)C
InChI:   InChI=1/C13H21N3O3/c1-13(2,10-17)15-9-3-8-14-11-4-6-12(7-5-11)16(18)19/h4-7,14-15,17H,3,8-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.329 g/mol  logS: -2.39216  SlogP: 1.7573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332155  Sterimol/B1: 2.3947  Sterimol/B2: 2.92464  Sterimol/B3: 4.8523
  Sterimol/B4: 5.03905  Sterimol/L: 18.6468 
 
 Surface and Volume Properties
  Accessible surface: 531.714  Positive charged surface: 333.796  Negative charged surface: 197.918  Volume: 262.125
  Hydrophobic surface: 337.437  Hydrophilic surface: 194.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs03629919
PUBCHEM-ZINC06238753