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AURORAFEINCHEMIE-ZINC04090324

 MMsINC code: MMs00468531
Type: Neutral
Formula: C23H23N3O3
SMILES:   OC(=O)C(NC(=O)CCCc1c2c([nH]c1)cccc2)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H23N3O3/c27-22(11-5-6-15-13-24-19-9-3-1-7-17(15)19)26-21(23(28)29)12-16-14-25-20-10-4-2-8-18(16)20/h1-4,7-10,13-14,21,24-25H,5-6,11-12H2,(H,26,27)(H,28,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -4.08118  SlogP: 3.78394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738959  Sterimol/B1: 3.52316  Sterimol/B2: 4.64933  Sterimol/B3: 5.40217
  Sterimol/B4: 7.34473  Sterimol/L: 17.1646 
 
 Surface and Volume Properties
  Accessible surface: 675.622  Positive charged surface: 405.295  Negative charged surface: 262.607  Volume: 377.75
  Hydrophobic surface: 470.718  Hydrophilic surface: 204.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00468532
AURORAFEINCHEMIE-ZINC04090324