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OTAVA-ZINC00946731

 MMsINC code: MMs02557295
Type: Neutral
Formula: C24H18N4O3
SMILES:   OC(=O)c1ccccc1\C=N\NC(=O)c1[nH]nc(c1)-c1c2c3c(CCc3ccc2)cc1
InChI:   InChI=1/C24H18N4O3/c29-23(28-25-13-16-4-1-2-6-17(16)24(30)31)21-12-20(26-27-21)18-11-10-15-9-8-14-5-3-7-19(18)22(14)15/h1-7,10-13H,8-9H2,(H,26,27)(H,28,29)(H,30,31)/b25-13+

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Potential Energy
Epot(MMFF94)=133.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.433 g/mol  logS: -7.21537  SlogP: 3.79054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00207321  Sterimol/B1: 2.27787  Sterimol/B2: 2.56718  Sterimol/B3: 2.65731
  Sterimol/B4: 7.34561  Sterimol/L: 21.5934 
 
 Surface and Volume Properties
  Accessible surface: 689.366  Positive charged surface: 389.732  Negative charged surface: 289.407  Volume: 377.375
  Hydrophobic surface: 469.247  Hydrophilic surface: 220.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules


MMs02557296
OTAVA-ZINC00946731