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PUBCHEM-ZINC04702267

 MMsINC code: MMs03160434
Type: Neutral
Formula: C18H23N3O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NC(C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C18H23N3O4/c1-11(18-8-12-4-13(9-18)6-14(5-12)10-18)19-16-3-2-15(20(22)23)7-17(16)21(24)25/h2-3,7,11-14,19H,4-6,8-10H2,1H3/t11-,12-,13+,14-,18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.399 g/mol  logS: -6.80673  SlogP: 4.5198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125772  Sterimol/B1: 2.2481  Sterimol/B2: 2.34099  Sterimol/B3: 5.81553
  Sterimol/B4: 6.86608  Sterimol/L: 15.7182 
 
 Surface and Volume Properties
  Accessible surface: 534.897  Positive charged surface: 294.277  Negative charged surface: 240.62  Volume: 312.75
  Hydrophobic surface: 364.501  Hydrophilic surface: 170.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.