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CHEMBRIDGE-ZINC04839229

 MMsINC code: MMs00797108
Type: Neutral
Formula: C15H22N4O4
SMILES:   O(CCCNc1ccc([N+](=O)[O-])cc1C(=O)N1CCNCC1)C
InChI:   InChI=1/C15H22N4O4/c1-23-10-2-5-17-14-4-3-12(19(21)22)11-13(14)15(20)18-8-6-16-7-9-18/h3-4,11,16-17H,2,5-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.365 g/mol  logS: -2.2719  SlogP: 1.0886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649733  Sterimol/B1: 3.57958  Sterimol/B2: 4.14861  Sterimol/B3: 4.76439
  Sterimol/B4: 8.25074  Sterimol/L: 15.1248 
 
 Surface and Volume Properties
  Accessible surface: 580.472  Positive charged surface: 419.271  Negative charged surface: 161.201  Volume: 301.625
  Hydrophobic surface: 427.811  Hydrophilic surface: 152.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00797109
CHEMBRIDGE-ZINC04839229