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KEYORGANICS-ZINC01383271

 MMsINC code: MMs02094570
Type: Neutral
Formula: C23H22N4O3
SMILES:   O(C)c1ccc(cc1)CN1CC(C(=O)NC1=O)c1nc(ccn1)-c1ccc(cc1)C
InChI:   InChI=1/C23H22N4O3/c1-15-3-7-17(8-4-15)20-11-12-24-21(25-20)19-14-27(23(29)26-22(19)28)13-16-5-9-18(30-2)10-6-16/h3-12,19H,13-14H2,1-2H3,(H,26,28,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -5.16048  SlogP: 3.56262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094484  Sterimol/B1: 3.51968  Sterimol/B2: 3.82021  Sterimol/B3: 5.87109
  Sterimol/B4: 7.40692  Sterimol/L: 15.7833 
 
 Surface and Volume Properties
  Accessible surface: 625.292  Positive charged surface: 408.417  Negative charged surface: 211.564  Volume: 380.75
  Hydrophobic surface: 489.23  Hydrophilic surface: 136.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.