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CHEMBRIDGE-ZINC02677480

 MMsINC code: MMs00713138
Type: Neutral
Formula: C20H22N4O4
SMILES:   O=C(N\C(=C\c1cc([N+](=O)[O-])ccc1)\C(=O)NCCN(C)C)c1ccccc1
InChI:   InChI=1/C20H22N4O4/c1-23(2)12-11-21-20(26)18(22-19(25)16-8-4-3-5-9-16)14-15-7-6-10-17(13-15)24(27)28/h3-10,13-14H,11-12H2,1-2H3,(H,21,26)(H,22,25)/b18-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.42 g/mol  logS: -4.73097  SlogP: 2.0435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416824  Sterimol/B1: 2.49322  Sterimol/B2: 4.14827  Sterimol/B3: 6.63431
  Sterimol/B4: 8.00169  Sterimol/L: 17.1778 
 
 Surface and Volume Properties
  Accessible surface: 665.141  Positive charged surface: 396.726  Negative charged surface: 268.415  Volume: 360.875
  Hydrophobic surface: 516.286  Hydrophilic surface: 148.855
 
 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


MMs00713139
CHEMBRIDGE-ZINC02677480