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ASINEX-ZINC04476036

 MMsINC code: MMs00339712
Type: Neutral
Formula: C20H19N5O4
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)c1ncnc2c1cc([N+](=O)[O-])cc2
InChI:   InChI=1/C20H19N5O4/c26-25(27)15-2-3-17-16(10-15)20(22-12-21-17)24-7-5-23(6-8-24)11-14-1-4-18-19(9-14)29-13-28-18/h1-4,9-10,12H,5-8,11,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.403 g/mol  logS: -4.93305  SlogP: 2.8553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771369  Sterimol/B1: 3.26245  Sterimol/B2: 3.86838  Sterimol/B3: 5.27682
  Sterimol/B4: 7.22634  Sterimol/L: 18.5613 
 
 Surface and Volume Properties
  Accessible surface: 629.24  Positive charged surface: 411.942  Negative charged surface: 213.699  Volume: 348.625
  Hydrophobic surface: 414.591  Hydrophilic surface: 214.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules


MMs00339713
ASINEX-ZINC04476036