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CHEMBRIDGE-ZINC04369951

 MMsINC code: MMs00768878
Type: Neutral
Formula: C21H20N4O4
SMILES:   O=C1N(C(=O)C2C1(N1N(CCC1)C2c1ccccc1)C)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C21H20N4O4/c1-21-17(18(14-7-3-2-4-8-14)22-11-6-12-23(21)22)19(26)24(20(21)27)15-9-5-10-16(13-15)25(28)29/h2-5,7-10,13,17-18H,6,11-12H2,1H3/t17-,18+,21-/m1/s1

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Potential Energy
Epot(MMFF94)=121.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.415 g/mol  logS: -4.59222  SlogP: 2.616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20576  Sterimol/B1: 2.1021  Sterimol/B2: 3.57476  Sterimol/B3: 6.83885
  Sterimol/B4: 7.1576  Sterimol/L: 16.6147 
 
 Surface and Volume Properties
  Accessible surface: 599.243  Positive charged surface: 317.806  Negative charged surface: 281.437  Volume: 354.125
  Hydrophobic surface: 447.316  Hydrophilic surface: 151.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.