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ANALYTICONDISCOVERY-ZINC05434201

 MMsINC code: MMs00038103
Type: Neutral
Formula: C24H22N4O3
SMILES:   O1C2C(OCC2OCc2ccccc2)C(Nc2nc(ccn2)-c2cc(ccc2)C#N)C1
InChI:   InChI=1/C24H22N4O3/c25-12-17-7-4-8-18(11-17)19-9-10-26-24(27-19)28-20-14-30-23-21(15-31-22(20)23)29-13-16-5-2-1-3-6-16/h1-11,20-23H,13-15H2,(H,26,27,28)/t20-,21+,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -5.92555  SlogP: 3.44518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380811  Sterimol/B1: 3.09921  Sterimol/B2: 3.52405  Sterimol/B3: 4.60275
  Sterimol/B4: 7.50484  Sterimol/L: 21.519 
 
 Surface and Volume Properties
  Accessible surface: 728.269  Positive charged surface: 472.286  Negative charged surface: 250.598  Volume: 395.75
  Hydrophobic surface: 570.502  Hydrophilic surface: 157.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.