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ANALYTICONDISCOVERY-ZINC04260185

 MMsINC code: MMs00034292
Type: Neutral
Formula: C23H22N4O3
SMILES:   O=C1N2C(CN(CC2)C(=O)c2ccccc2)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H22N4O3/c28-21-20-14-26(22(29)15-6-2-1-3-7-15)10-11-27(20)23(30)19(25-21)12-16-13-24-18-9-5-4-8-17(16)18/h1-9,13,19-20,24H,10-12,14H2,(H,25,28)/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -4.08112  SlogP: 1.56197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672085  Sterimol/B1: 2.55197  Sterimol/B2: 3.18931  Sterimol/B3: 3.64475
  Sterimol/B4: 9.2164  Sterimol/L: 15.1552 
 
 Surface and Volume Properties
  Accessible surface: 625.07  Positive charged surface: 383.154  Negative charged surface: 239.059  Volume: 372.75
  Hydrophobic surface: 469.7  Hydrophilic surface: 155.37
 
 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.