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IBS-ZINC05178191

 MMsINC code: MMs01927685
Type: Neutral
Formula: C24H22N2O3
SMILES:   O1c2c(C3N(N=C(C3)c3cc(OC)ccc3)C1c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C24H22N2O3/c1-27-18-12-10-16(11-13-18)24-26-22(20-8-3-4-9-23(20)29-24)15-21(25-26)17-6-5-7-19(14-17)28-2/h3-14,22,24H,15H2,1-2H3/t22-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.615 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: 0.101179  Sterimol/B1: 2.20312  Sterimol/B2: 2.44797  Sterimol/B3: 5.42703
  Sterimol/B4: 10.9043  Sterimol/L: 16.9963 
 
 Surface and Volume Properties
  Accessible surface: 659.05  Positive charged surface: 445.751  Negative charged surface: 213.299  Volume: 376.25
  Hydrophobic surface: 615.381  Hydrophilic surface: 43.669
 
 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.