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CHEMDIV-ZINC04551558

 MMsINC code: MMs00936958
Type: Neutral
Formula: C24H22N2O3
SMILES:   O1c2c(C3N(N=C(C3)c3ccc(OC)cc3)C1c1ccccc1OC)cccc2
InChI:   InChI=1/C24H22N2O3/c1-27-17-13-11-16(12-14-17)20-15-21-18-7-3-6-10-23(18)29-24(26(21)25-20)19-8-4-5-9-22(19)28-2/h3-14,21,24H,15H2,1-2H3/t21-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.451 g/mol  logS: -5.3047  SlogP: 5.1371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667504  Sterimol/B1: 3.55054  Sterimol/B2: 3.7798  Sterimol/B3: 5.24351
  Sterimol/B4: 8.55953  Sterimol/L: 17.7497 
 
 Surface and Volume Properties
  Accessible surface: 659.402  Positive charged surface: 446.84  Negative charged surface: 212.562  Volume: 375.875
  Hydrophobic surface: 627.053  Hydrophilic surface: 32.349
 
 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.