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PUBCHEM-ZINC04472500

 MMsINC code: MMs03123945
Type: Neutral
Formula: C23H22N4O3
SMILES:   O=C/1N(CC)C(=O)N\C\1=C/c1c2c(n(c1)CC(=O)Nc1cc(ccc1)C)cccc2
InChI:   InChI=1/C23H22N4O3/c1-3-27-22(29)19(25-23(27)30)12-16-13-26(20-10-5-4-9-18(16)20)14-21(28)24-17-8-6-7-15(2)11-17/h4-13H,3,14H2,1-2H3,(H,24,28)(H,25,30)/b19-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -5.35523  SlogP: 3.76742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839551  Sterimol/B1: 2.24759  Sterimol/B2: 3.05452  Sterimol/B3: 5.30387
  Sterimol/B4: 11.3371  Sterimol/L: 18.6199 
 
 Surface and Volume Properties
  Accessible surface: 693.02  Positive charged surface: 422.617  Negative charged surface: 264.95  Volume: 385.625
  Hydrophobic surface: 537.635  Hydrophilic surface: 155.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.