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PUBCHEM-ZINC02981824

 MMsINC code: MMs02973503
Type: Neutral
Formula: C21H19N3O4
SMILES:   O=C1C2C(Nc3c(N(C(=O)C)C2c2cc([N+](=O)[O-])ccc2)cccc3)=CCC1
InChI:   InChI=1/C21H19N3O4/c1-13(25)23-18-10-3-2-8-16(18)22-17-9-5-11-19(26)20(17)21(23)14-6-4-7-15(12-14)24(27)28/h2-4,6-10,12,20-22H,5,11H2,1H3/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.4 g/mol  logS: -4.56365  SlogP: 4.073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.513803  Sterimol/B1: 3.04003  Sterimol/B2: 5.07785  Sterimol/B3: 6.08928
  Sterimol/B4: 7.09064  Sterimol/L: 11.325 
 
 Surface and Volume Properties
  Accessible surface: 550.349  Positive charged surface: 296.223  Negative charged surface: 254.126  Volume: 337
  Hydrophobic surface: 369.421  Hydrophilic surface: 180.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.