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ENAMINE-ZINC05897376

 MMsINC code: MMs01644685
Type: Neutral
Formula: C24H22N4O3
SMILES:   O=C(NCCc1c2c([nH]c1)cccc2)c1cc([N+](=O)[O-])c(NCc2ccccc2)cc1
InChI:   InChI=1/C24H22N4O3/c29-24(25-13-12-19-16-27-21-9-5-4-8-20(19)21)18-10-11-22(23(14-18)28(30)31)26-15-17-6-2-1-3-7-17/h1-11,14,16,26-27H,12-13,15H2,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -6.00487  SlogP: 4.92707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482619  Sterimol/B1: 3.0844  Sterimol/B2: 3.9921  Sterimol/B3: 5.0124
  Sterimol/B4: 5.63617  Sterimol/L: 23.1655 
 
 Surface and Volume Properties
  Accessible surface: 725.237  Positive charged surface: 390.348  Negative charged surface: 330.937  Volume: 395.375
  Hydrophobic surface: 552.326  Hydrophilic surface: 172.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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.