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ANALYTICONDISCOVERY-ZINC05399703

 MMsINC code: MMs00036365
Type: Neutral
Formula: C26H31N5O3
SMILES:   O1C2C(OCC2NCc2ccc(N(C)C)cc2)C(Nc2nc(ccn2)-c2ccc(OC)cc2)C1
InChI:   InChI=1/C26H31N5O3/c1-31(2)19-8-4-17(5-9-19)14-28-22-15-33-25-23(16-34-24(22)25)30-26-27-13-12-21(29-26)18-6-10-20(32-3)11-7-18/h4-13,22-25,28H,14-16H2,1-3H3,(H,27,29,30)/t22-,23-,24+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.566 g/mol  logS: -5.17671  SlogP: 3.2211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261917  Sterimol/B1: 2.60833  Sterimol/B2: 2.68264  Sterimol/B3: 4.7724
  Sterimol/B4: 8.16533  Sterimol/L: 25.2838 
 
 Surface and Volume Properties
  Accessible surface: 814.078  Positive charged surface: 626.693  Negative charged surface: 181.978  Volume: 456.25
  Hydrophobic surface: 713.817  Hydrophilic surface: 100.261
 
 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: 0
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Ions/Tautomers related molecules


MMs00036366
ANALYTICONDISCOVERY-ZINC05399703