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ANALYTICONDISCOVERY-ZINC03838922

 MMsINC code: MMs00026289
Type: Neutral
Formula: C19H22N4O4
SMILES:   O=C1N2C(CCC2)C(=O)N2C1C(NC(=O)Nc1ccc(cc1)C(=O)C)CC2
InChI:   InChI=1/C19H22N4O4/c1-11(24)12-4-6-13(7-5-12)20-19(27)21-14-8-10-23-16(14)18(26)22-9-2-3-15(22)17(23)25/h4-7,14-16H,2-3,8-10H2,1H3,(H2,20,21,27)/t14-,15+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.409 g/mol  logS: -2.92545  SlogP: 0.9848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402597  Sterimol/B1: 3.35514  Sterimol/B2: 3.65031  Sterimol/B3: 4.11746
  Sterimol/B4: 5.47677  Sterimol/L: 19.5409 
 
 Surface and Volume Properties
  Accessible surface: 632.488  Positive charged surface: 425.956  Negative charged surface: 206.533  Volume: 338.75
  Hydrophobic surface: 466.677  Hydrophilic surface: 165.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.