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ANALYTICONDISCOVERY-ZINC08300218

 MMsINC code: MMs00041544
Type: Neutral
Formula: C23H22N4O4
SMILES:   o1cccc1-c1cc2c(NC(=O)C3N(CCC(NC(=O)c4n(ccc4)C)C3)C2=O)cc1
InChI:   InChI=1/C23H22N4O4/c1-26-9-2-4-18(26)21(28)24-15-8-10-27-19(13-15)22(29)25-17-7-6-14(12-16(17)23(27)30)20-5-3-11-31-20/h2-7,9,11-12,15,19H,8,10,13H2,1H3,(H,24,28)(H,25,29)/t15-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -4.75278  SlogP: 2.9996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052998  Sterimol/B1: 2.84379  Sterimol/B2: 4.18193  Sterimol/B3: 5.36826
  Sterimol/B4: 5.4605  Sterimol/L: 21.6567 
 
 Surface and Volume Properties
  Accessible surface: 680.813  Positive charged surface: 408.145  Negative charged surface: 272.668  Volume: 386.25
  Hydrophobic surface: 529.755  Hydrophilic surface: 151.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.