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ANALYTICONDISCOVERY-ZINC04270925

 MMsINC code: MMs00035209
Type: Neutral
Formula: C20H22N4O3
SMILES:   O=C1N2C(CN(CC2)C(=O)c2n(ccc2)C)C(=O)NC1Cc1ccccc1
InChI:   InChI=1/C20H22N4O3/c1-22-9-5-8-16(22)20(27)23-10-11-24-17(13-23)18(25)21-15(19(24)26)12-14-6-3-2-4-7-14/h2-9,15,17H,10-13H2,1H3,(H,21,25)/t15-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.421 g/mol  logS: -2.28137  SlogP: 0.77837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505065  Sterimol/B1: 1.97136  Sterimol/B2: 2.9961  Sterimol/B3: 4.74352
  Sterimol/B4: 6.61497  Sterimol/L: 18.5564 
 
 Surface and Volume Properties
  Accessible surface: 606.605  Positive charged surface: 391.913  Negative charged surface: 214.692  Volume: 343
  Hydrophobic surface: 473.658  Hydrophilic surface: 132.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.