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CHEMDIV-ZINC02690101

 MMsINC code: MMs00884350
Type: Neutral
Formula: C26H23N3O2
SMILES:   O(C)c1ccc(cc1)C1=NN=C2C1=CN(c1c2cc(OC)cc1)Cc1ccc(cc1)C
InChI:   InChI=1/C26H23N3O2/c1-17-4-6-18(7-5-17)15-29-16-23-25(19-8-10-20(30-2)11-9-19)27-28-26(23)22-14-21(31-3)12-13-24(22)29/h4-14,16H,15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -6.94033  SlogP: 5.38972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564435  Sterimol/B1: 2.17781  Sterimol/B2: 2.31728  Sterimol/B3: 5.58028
  Sterimol/B4: 11.2809  Sterimol/L: 18.808 
 
 Surface and Volume Properties
  Accessible surface: 695.508  Positive charged surface: 446.63  Negative charged surface: 248.878  Volume: 403.5
  Hydrophobic surface: 608.316  Hydrophilic surface: 87.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.