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ANALYTICONDISCOVERY-ZINC05433966

 MMsINC code: MMs00037861
Type: Neutral
Formula: C24H26N4O3
SMILES:   O1C2C(OCC2NCc2ccccc2)C(Nc2nc(ccn2)-c2ccccc2OC)C1
InChI:   InChI=1/C24H26N4O3/c1-29-21-10-6-5-9-17(21)18-11-12-25-24(27-18)28-20-15-31-22-19(14-30-23(20)22)26-13-16-7-3-2-4-8-16/h2-12,19-20,22-23,26H,13-15H2,1H3,(H,25,27,28)/t19-,20-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -5.2493  SlogP: 3.1551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333456  Sterimol/B1: 1.969  Sterimol/B2: 3.63957  Sterimol/B3: 4.02677
  Sterimol/B4: 9.00123  Sterimol/L: 21.7139 
 
 Surface and Volume Properties
  Accessible surface: 737.872  Positive charged surface: 526.621  Negative charged surface: 205.273  Volume: 405.875
  Hydrophobic surface: 653.805  Hydrophilic surface: 84.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00037862
ANALYTICONDISCOVERY-ZINC05433966