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IBS-ZINC02253163

 MMsINC code: MMs01815777
Type: Neutral
Formula: C14H21N3O5
SMILES:   O(C)c1cc(C(=O)NCCCN(C)C)c([N+](=O)[O-])cc1OC
InChI:   InChI=1/C14H21N3O5/c1-16(2)7-5-6-15-14(18)10-8-12(21-3)13(22-4)9-11(10)17(19)20/h8-9H,5-7H2,1-4H3,(H,15,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.338 g/mol  logS: -2.52166  SlogP: 1.2935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540923  Sterimol/B1: 3.60446  Sterimol/B2: 4.04715  Sterimol/B3: 5.61517
  Sterimol/B4: 5.93136  Sterimol/L: 17.884 
 
 Surface and Volume Properties
  Accessible surface: 574.756  Positive charged surface: 448.855  Negative charged surface: 125.902  Volume: 293.5
  Hydrophobic surface: 449.622  Hydrophilic surface: 125.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01815778
IBS-ZINC02253163