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ANALYTICONDISCOVERY-ZINC08296906

 MMsINC code: MMs00039624
Type: Neutral
Formula: C23H19N5O3
SMILES:   O=C1Nc2c(cc(cc2)-c2ccccc2)C(=O)N2C1C(NC(=O)c1nccnc1)CC2
InChI:   InChI=1/C23H19N5O3/c29-21(19-13-24-9-10-25-19)27-18-8-11-28-20(18)22(30)26-17-7-6-15(12-16(17)23(28)31)14-4-2-1-3-5-14/h1-7,9-10,12-13,18,20H,8,11H2,(H,26,30)(H,27,29)/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.437 g/mol  logS: -4.13005  SlogP: 2.1088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927234  Sterimol/B1: 3.01769  Sterimol/B2: 4.2314  Sterimol/B3: 6.08242
  Sterimol/B4: 6.80132  Sterimol/L: 19.3612 
 
 Surface and Volume Properties
  Accessible surface: 673.029  Positive charged surface: 420.252  Negative charged surface: 241.706  Volume: 376
  Hydrophobic surface: 510.975  Hydrophilic surface: 162.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.