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ENAMINE-ZINC06590679

 MMsINC code: MMs01681903
Type: Tautomer
Formula: C23H22N4O3
SMILES:   Oc1ccccc1C(=O)c1cc(n(c1)CCN(C)C)C=1NC(=O)c2c(N=1)cccc2
InChI:   InChI=1/C23H22N4O3/c1-26(2)11-12-27-14-15(21(29)17-8-4-6-10-20(17)28)13-19(27)22-24-18-9-5-3-7-16(18)23(30)25-22/h3-10,13-14,28H,11-12H2,1-2H3,(H,24,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -4.05825  SlogP: 3.0744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786143  Sterimol/B1: 2.83834  Sterimol/B2: 3.73947  Sterimol/B3: 5.26226
  Sterimol/B4: 10.1685  Sterimol/L: 16.1357 
 
 Surface and Volume Properties
  Accessible surface: 678.913  Positive charged surface: 432.51  Negative charged surface: 246.403  Volume: 383.5
  Hydrophobic surface: 533.222  Hydrophilic surface: 145.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01681902
ENAMINE-ZINC06590679