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CHEMDIV-ZINC04437049

 MMsINC code: MMs00935540
Type: Neutral
Formula: C24H22N4O3
SMILES:   o1nc(c2CCc3cc(OC)ccc3-c12)C(=O)Nc1nn(cc1)Cc1ccc(cc1)C
InChI:   InChI=1/C24H22N4O3/c1-15-3-5-16(6-4-15)14-28-12-11-21(26-28)25-24(29)22-20-9-7-17-13-18(30-2)8-10-19(17)23(20)31-27-22/h3-6,8,10-13H,7,9,14H2,1-2H3,(H,25,26,29)

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Potential Energy
Epot(MMFF94)=110.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -6.01518  SlogP: 4.52066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026046  Sterimol/B1: 2.33052  Sterimol/B2: 2.84387  Sterimol/B3: 4.74145
  Sterimol/B4: 8.21855  Sterimol/L: 22.9052 
 
 Surface and Volume Properties
  Accessible surface: 719.008  Positive charged surface: 468.433  Negative charged surface: 250.575  Volume: 392.375
  Hydrophobic surface: 586.053  Hydrophilic surface: 132.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.