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OTAVA-ZINC01915749

 MMsINC code: MMs02566504
Type: Neutral
Formula: C24H20N4O3
SMILES:   O1c2c(cc(cc2)C)/C(=N\Nc2[nH]c3c(n2)cccc3)/C=C1c1cc(OC)c(O)cc
1
InChI:   InChI=1/C24H20N4O3/c1-14-7-10-21-16(11-14)19(27-28-24-25-17-5-3-4-6-18(17)26-24)13-22(31-21)15-8-9-20(29)23(12-15)30-2/h3-13,29H,1-2H3,(H2,25,26,28)/b27-19+

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Potential Energy
Epot(MMFF94)=124.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.449 g/mol  logS: -7.3482  SlogP: 4.83522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00892546  Sterimol/B1: 2.31587  Sterimol/B2: 2.54753  Sterimol/B3: 3.42459
  Sterimol/B4: 11.9121  Sterimol/L: 19.9478 
 
 Surface and Volume Properties
  Accessible surface: 711.247  Positive charged surface: 447.871  Negative charged surface: 263.375  Volume: 389.25
  Hydrophobic surface: 566.544  Hydrophilic surface: 144.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.