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ANALYTICONDISCOVERY-ZINC03838979

 MMsINC code: MMs00026317
Type: Neutral
Formula: C23H22N4O3
SMILES:   O=C1N2C(C(NC(=O)c3ccccc3)CC2)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H22N4O3/c28-21(14-6-2-1-3-7-14)25-18-10-11-27-20(18)22(29)26-19(23(27)30)12-15-13-24-17-9-5-4-8-16(15)17/h1-9,13,18-20,24H,10-12H2,(H,25,28)(H,26,29)/t18-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -4.38888  SlogP: 1.60827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380011  Sterimol/B1: 2.46008  Sterimol/B2: 2.93401  Sterimol/B3: 3.94424
  Sterimol/B4: 8.25181  Sterimol/L: 19.8582 
 
 Surface and Volume Properties
  Accessible surface: 665.869  Positive charged surface: 390.69  Negative charged surface: 271.376  Volume: 379
  Hydrophobic surface: 504.553  Hydrophilic surface: 161.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.