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PUBCHEM-ZINC01009573

 MMsINC code: MMs02756063
Type: Neutral
Formula: C20H23N3O4
SMILES:   O(C)c1ccc(NC(=O)C(N2CCCCC2)c2cc([N+](=O)[O-])ccc2)cc1
InChI:   InChI=1/C20H23N3O4/c1-27-18-10-8-16(9-11-18)21-20(24)19(22-12-3-2-4-13-22)15-6-5-7-17(14-15)23(25)26/h5-11,14,19H,2-4,12-13H2,1H3,(H,21,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.421 g/mol  logS: -4.84752  SlogP: 3.8646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10862  Sterimol/B1: 4.30188  Sterimol/B2: 4.32829  Sterimol/B3: 5.55512
  Sterimol/B4: 8.03948  Sterimol/L: 16.7772 
 
 Surface and Volume Properties
  Accessible surface: 631.095  Positive charged surface: 401.99  Negative charged surface: 229.105  Volume: 349.25
  Hydrophobic surface: 516.109  Hydrophilic surface: 114.986
 
 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


MMs02756064
PUBCHEM-ZINC01009573