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IBS-ZINC04857647

 MMsINC code: MMs01901750
Type: Neutral
Formula: C26H24N2O3
SMILES:   O1c2c(cc(OC)cc2)C2N(N=C(C2)c2ccccc2)C1c1ccc(OCC=C)cc1
InChI:   InChI=1/C26H24N2O3/c1-3-15-30-20-11-9-19(10-12-20)26-28-24(17-23(27-28)18-7-5-4-6-8-18)22-16-21(29-2)13-14-25(22)31-26/h3-14,16,24,26H,1,15,17H2,2H3/t24-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -5.80093  SlogP: 5.6933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800825  Sterimol/B1: 2.22096  Sterimol/B2: 3.04904  Sterimol/B3: 4.89108
  Sterimol/B4: 11.8846  Sterimol/L: 20.1214 
 
 Surface and Volume Properties
  Accessible surface: 721.26  Positive charged surface: 457.213  Negative charged surface: 264.047  Volume: 408.625
  Hydrophobic surface: 619.83  Hydrophilic surface: 101.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.