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ENAMINE-ZINC05211087

 MMsINC code: MMs01597521
Type: Neutral
Formula: C21H20N4O5
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)C(C(=O)Nc1ccccc1[N+](=O)[O-])C
InChI:   InChI=1/C21H20N4O5/c1-13-19(14(2)24(23-13)16-9-5-4-6-10-16)21(27)30-15(3)20(26)22-17-11-7-8-12-18(17)25(28)29/h4-12,15H,1-3H3,(H,22,26)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=135.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.414 g/mol  logS: -5.66117  SlogP: 3.58134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716832  Sterimol/B1: 2.23211  Sterimol/B2: 2.24827  Sterimol/B3: 6.44812
  Sterimol/B4: 6.70124  Sterimol/L: 20.0658 
 
 Surface and Volume Properties
  Accessible surface: 679.759  Positive charged surface: 341.309  Negative charged surface: 338.45  Volume: 373.5
  Hydrophobic surface: 518.574  Hydrophilic surface: 161.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.