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ENAMINE-ZINC06649488

 MMsINC code: MMs01690708
Type: Tautomer
Formula: C24H18N4O3
SMILES:   O=C1N(c2cc(ccc2C)C)C(=O)c2c1cc(cc2)C(=O)Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H18N4O3/c1-13-7-8-14(2)20(11-13)28-22(30)16-10-9-15(12-17(16)23(28)31)21(29)27-24-25-18-5-3-4-6-19(18)26-24/h3-12H,1-2H3,(H2,25,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.433 g/mol  logS: -7.38441  SlogP: 4.23264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441331  Sterimol/B1: 2.1703  Sterimol/B2: 2.52468  Sterimol/B3: 6.10344
  Sterimol/B4: 6.42218  Sterimol/L: 21.9912 
 
 Surface and Volume Properties
  Accessible surface: 681.35  Positive charged surface: 363.51  Negative charged surface: 317.84  Volume: 378.5
  Hydrophobic surface: 520.335  Hydrophilic surface: 161.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Parent related molecule:


MMs01690707
ENAMINE-ZINC06649488