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ENAMINE-ZINC03499818

 MMsINC code: MMs01476188
Type: Neutral
Formula: C20H19N3O4
SMILES:   O(C(=O)c1c(n(nc1C)Cc1ccccc1)C)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C20H19N3O4/c1-14-19(15(2)22(21-14)12-16-6-4-3-5-7-16)20(24)27-13-17-8-10-18(11-9-17)23(25)26/h3-11H,12-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.389 g/mol  logS: -5.04947  SlogP: 4.34624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058932  Sterimol/B1: 2.24478  Sterimol/B2: 4.05313  Sterimol/B3: 4.17777
  Sterimol/B4: 7.37649  Sterimol/L: 19.5306 
 
 Surface and Volume Properties
  Accessible surface: 643.644  Positive charged surface: 330.799  Negative charged surface: 312.845  Volume: 344.75
  Hydrophobic surface: 499.943  Hydrophilic surface: 143.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.