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IBS-ZINC05025129

 MMsINC code: MMs01913279
Type: Neutral
Formula: C20H22N6O4
SMILES:   o1nc2c(n1)c(N1CCC(CC1)C)cc(Nc1ccc(NC(=O)C)cc1)c2[N+](=O)[O-]
InChI:   InChI=1/C20H22N6O4/c1-12-7-9-25(10-8-12)17-11-16(20(26(28)29)19-18(17)23-30-24-19)22-15-5-3-14(4-6-15)21-13(2)27/h3-6,11-12,22H,7-10H2,1-2H3,(H,21,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.434 g/mol  logS: -5.65631  SlogP: 4.0693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981057  Sterimol/B1: 1.969  Sterimol/B2: 3.55626  Sterimol/B3: 3.78587
  Sterimol/B4: 12.042  Sterimol/L: 15.9387 
 
 Surface and Volume Properties
  Accessible surface: 643.08  Positive charged surface: 380.515  Negative charged surface: 262.565  Volume: 365
  Hydrophobic surface: 388.843  Hydrophilic surface: 254.237
 
 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: no related molecules available.