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ASINEX-ZINC04456028

 MMsINC code: MMs00338649
Type: Neutral
Formula: C19H22N4O4
SMILES:   O(C)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCN(CC2)C)cc1
InChI:   InChI=1/C19H22N4O4/c1-21-9-11-22(12-10-21)18-8-5-15(23(25)26)13-17(18)19(24)20-14-3-6-16(27-2)7-4-14/h3-8,13H,9-12H2,1-2H3,(H,20,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.409 g/mol  logS: -4.16962  SlogP: 2.6075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583555  Sterimol/B1: 1.969  Sterimol/B2: 3.5424  Sterimol/B3: 3.69059
  Sterimol/B4: 12.0182  Sterimol/L: 15.5069 
 
 Surface and Volume Properties
  Accessible surface: 632.334  Positive charged surface: 435.429  Negative charged surface: 196.905  Volume: 344.875
  Hydrophobic surface: 503.055  Hydrophilic surface: 129.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00338650
ASINEX-ZINC04456028