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IFLAB-ZINC04163744

 MMsINC code: MMs02023539
Type: Neutral
Formula: C23H21N3O4
SMILES:   O(C(=O)C(NC(=O)C(=O)c1c2c([nH]c1C)cccc2)Cc1c2c([nH]c1)cccc2)
C
InChI:   InChI=1/C23H21N3O4/c1-13-20(16-8-4-6-10-18(16)25-13)21(27)22(28)26-19(23(29)30-2)11-14-12-24-17-9-5-3-7-15(14)17/h3-10,12,19,24-25H,11H2,1-2H3,(H,26,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.438 g/mol  logS: -4.99309  SlogP: 3.04079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12562  Sterimol/B1: 2.34809  Sterimol/B2: 3.20419  Sterimol/B3: 6.1043
  Sterimol/B4: 10.6458  Sterimol/L: 15.6437 
 
 Surface and Volume Properties
  Accessible surface: 662.316  Positive charged surface: 405.576  Negative charged surface: 249.915  Volume: 379.75
  Hydrophobic surface: 519.088  Hydrophilic surface: 143.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.