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PUBCHEM-ZINC02980008

 MMsINC code: MMs02972833
Type: Neutral
Formula: C22H21N3O4
SMILES:   O=C1C2C(Nc3c(N(C(=O)CC)C2c2cc([N+](=O)[O-])ccc2)cccc3)=CCC1
InChI:   InChI=1/C22H21N3O4/c1-2-20(27)24-18-11-4-3-9-16(18)23-17-10-6-12-19(26)21(17)22(24)14-7-5-8-15(13-14)25(28)29/h3-5,7-11,13,21-23H,2,6,12H2,1H3/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.427 g/mol  logS: -4.76542  SlogP: 4.4631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.48181  Sterimol/B1: 3.51633  Sterimol/B2: 4.81617  Sterimol/B3: 6.62454
  Sterimol/B4: 7.33631  Sterimol/L: 12.9868 
 
 Surface and Volume Properties
  Accessible surface: 580.741  Positive charged surface: 338.34  Negative charged surface: 242.401  Volume: 354
  Hydrophobic surface: 394.535  Hydrophilic surface: 186.206
 
 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.