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CHEMDIV-ZINC04729819

 MMsINC code: MMs00944850
Type: Neutral
Formula: C26H26N2O3
SMILES:   Oc1ccccc1C1NC(N=C(C1)c1ccc(cc1)CC)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C26H26N2O3/c1-3-17-8-10-18(11-9-17)22-16-23(21-6-4-5-7-24(21)29)28-25(27-22)19-12-14-20(15-13-19)26(30)31-2/h4-15,23,25,28-29H,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)=95.4799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -6.00771  SlogP: 5.15467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121657  Sterimol/B1: 2.8955  Sterimol/B2: 4.3447  Sterimol/B3: 6.18813
  Sterimol/B4: 10.1684  Sterimol/L: 18.03 
 
 Surface and Volume Properties
  Accessible surface: 717.78  Positive charged surface: 463.762  Negative charged surface: 254.018  Volume: 411.25
  Hydrophobic surface: 598.337  Hydrophilic surface: 119.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.