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IBS-ZINC02244888

MMsINC code: MMs01813982

Type: Neutral
Formula: C23H22N4O3
SMILES:   O=C1N(C)C(=O)N(c2c1c(n(c2)-c1ccc(NC(=O)C)cc1)-c1cc(ccc1)C)C
InChI:   InChI=1/C23H22N4O3/c1-14-6-5-7-16(12-14)21-20-19(25(3)23(30)26(4)22(20)29)13-27(21)18-10-8-17(9-11-18)24-15(2)28/h5-13H,1-4H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=84.7858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -4.96556  SlogP: 4.05292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05531  Sterimol/B1: 2.4254  Sterimol/B2: 3.15697  Sterimol/B3: 4.84587
  Sterimol/B4: 8.64712  Sterimol/L: 17.7959 
 
 Surface and Volume Properties
  Accessible surface: 648.781  Positive charged surface: 440.533  Negative charged surface: 208.248  Volume: 385.875
  Hydrophobic surface: 530.419  Hydrophilic surface: 118.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.