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IFLAB-ZINC02696940

 MMsINC code: MMs01995177
Type: Neutral
Formula: C23H20N4O2
SMILES:   Oc1c2ncccc2ccc1C(Nc1ccc(NC(=O)C)cc1)c1ncccc1
InChI:   InChI=1/C23H20N4O2/c1-15(28)26-17-8-10-18(11-9-17)27-22(20-6-2-3-13-24-20)19-12-7-16-5-4-14-25-21(16)23(19)29/h2-14,22,27,29H,1H3,(H,26,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.439 g/mol  logS: -4.04796  SlogP: 4.5908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093254  Sterimol/B1: 2.73796  Sterimol/B2: 3.50776  Sterimol/B3: 4.65008
  Sterimol/B4: 8.68131  Sterimol/L: 18.9798 
 
 Surface and Volume Properties
  Accessible surface: 662.595  Positive charged surface: 416.149  Negative charged surface: 241.237  Volume: 368.875
  Hydrophobic surface: 550.672  Hydrophilic surface: 111.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.