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ENAMINE-ZINC04485346

 MMsINC code: MMs01541650
Type: Neutral
Formula: C21H22N4O4
SMILES:   O(C(=O)c1nc2n(c1)C=CC=C2)CC(=O)N(CC(=O)Nc1ccccc1CC)C
InChI:   InChI=1/C21H22N4O4/c1-3-15-8-4-5-9-16(15)23-19(26)13-24(2)20(27)14-29-21(28)17-12-25-11-7-6-10-18(25)22-17/h4-12H,3,13-14H2,1-2H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.431 g/mol  logS: -3.88907  SlogP: 2.19687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068294  Sterimol/B1: 2.53048  Sterimol/B2: 4.16508  Sterimol/B3: 6.9469
  Sterimol/B4: 7.32425  Sterimol/L: 20.3094 
 
 Surface and Volume Properties
  Accessible surface: 702.631  Positive charged surface: 430.644  Negative charged surface: 271.987  Volume: 374.5
  Hydrophobic surface: 542.329  Hydrophilic surface: 160.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.