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CHEMDIV-ZINC04729402

 MMsINC code: MMs00944630
Type: Neutral
Formula: C25H26N2O3
SMILES:   O(CC)c1ccc(cc1)C1=NC(NC(C1)c1ccccc1O)c1ccc(OC)cc1
InChI:   InChI=1/C25H26N2O3/c1-3-30-20-14-8-17(9-15-20)22-16-23(21-6-4-5-7-24(21)28)27-25(26-22)18-10-12-19(29-2)13-11-18/h4-15,23,25,27-28H,3,16H2,1-2H3/t23-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -5.06481  SlogP: 5.213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976013  Sterimol/B1: 3.12131  Sterimol/B2: 5.4448  Sterimol/B3: 5.50827
  Sterimol/B4: 7.9794  Sterimol/L: 18.095 
 
 Surface and Volume Properties
  Accessible surface: 699.399  Positive charged surface: 465.705  Negative charged surface: 233.694  Volume: 400.375
  Hydrophobic surface: 602.801  Hydrophilic surface: 96.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.