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ANALYTICONDISCOVERY-ZINC04260067

 MMsINC code: MMs00034228
Type: Neutral
Formula: C22H28N4O3
SMILES:   O=C1N2C(CN(CC2)C(=O)CC(C)(C)C)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H28N4O3/c1-22(2,3)11-19(27)25-8-9-26-18(13-25)20(28)24-17(21(26)29)10-14-12-23-16-7-5-4-6-15(14)16/h4-7,12,17-18,23H,8-11,13H2,1-3H3,(H,24,28)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.491 g/mol  logS: -4.06801  SlogP: 1.68437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379601  Sterimol/B1: 2.58385  Sterimol/B2: 3.19976  Sterimol/B3: 4.67933
  Sterimol/B4: 5.966  Sterimol/L: 20.3195 
 
 Surface and Volume Properties
  Accessible surface: 659.825  Positive charged surface: 434.807  Negative charged surface: 220.446  Volume: 381.375
  Hydrophobic surface: 459.36  Hydrophilic surface: 200.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.