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CHEMDIV-ZINC06721662

 MMsINC code: MMs01001292
Type: Neutral
Formula: C24H22N2O3
SMILES:   O1c2c(C3N(N=C(C3)c3cc(ccc3O)C)C1c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C24H22N2O3/c1-15-7-12-22(27)19(13-15)20-14-21-18-5-3-4-6-23(18)29-24(26(21)25-20)16-8-10-17(28-2)11-9-16/h3-13,21,24,27H,14H2,1-2H3/t21-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.451 g/mol  logS: -5.36629  SlogP: 5.14252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804883  Sterimol/B1: 3.26869  Sterimol/B2: 3.94046  Sterimol/B3: 4.28315
  Sterimol/B4: 9.70223  Sterimol/L: 15.2385 
 
 Surface and Volume Properties
  Accessible surface: 644.123  Positive charged surface: 412.964  Negative charged surface: 231.159  Volume: 373.625
  Hydrophobic surface: 596.937  Hydrophilic surface: 47.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.