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ANALYTICONDISCOVERY-ZINC04270960

 MMsINC code: MMs00035219
Type: Neutral
Formula: C22H23N5O3
SMILES:   O=C1N2C(CN(CC2)C(=O)c2n(ccc2)C)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H23N5O3/c1-25-8-4-7-18(25)22(30)26-9-10-27-19(13-26)20(28)24-17(21(27)29)11-14-12-23-16-6-3-2-5-15(14)16/h2-8,12,17,19,23H,9-11,13H2,1H3,(H,24,28)/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.458 g/mol  logS: -2.57127  SlogP: 1.25967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413686  Sterimol/B1: 2.46423  Sterimol/B2: 2.8411  Sterimol/B3: 4.44289
  Sterimol/B4: 7.54169  Sterimol/L: 18.3595 
 
 Surface and Volume Properties
  Accessible surface: 634.515  Positive charged surface: 407.876  Negative charged surface: 224.356  Volume: 373.75
  Hydrophobic surface: 449.978  Hydrophilic surface: 184.537
 
 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.