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ENAMINE-ZINC03313760

 MMsINC code: MMs01365576
Type: Neutral
Formula: C20H23N3O4
SMILES:   O=C(NC(CC(C)C)C(=O)Nc1cc([N+](=O)[O-])ccc1)c1ccccc1C
InChI:   InChI=1/C20H23N3O4/c1-13(2)11-18(22-19(24)17-10-5-4-7-14(17)3)20(25)21-15-8-6-9-16(12-15)23(26)27/h4-10,12-13,18H,11H2,1-3H3,(H,21,25)(H,22,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.421 g/mol  logS: -6.35101  SlogP: 3.68642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122535  Sterimol/B1: 2.90773  Sterimol/B2: 5.1431  Sterimol/B3: 5.5342
  Sterimol/B4: 6.0725  Sterimol/L: 17.6762 
 
 Surface and Volume Properties
  Accessible surface: 646.879  Positive charged surface: 347.149  Negative charged surface: 299.729  Volume: 351.875
  Hydrophobic surface: 486.513  Hydrophilic surface: 160.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.