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AURORAFEINCHEMIE-ZINC04000383

 MMsINC code: MMs00460616
Type: Neutral
Formula: C19H18N2O3
SMILES:   OC(=O)C(NC(=O)c1n(c2c(cc(cc2)C)c1)C)c1ccccc1
InChI:   InChI=1/C19H18N2O3/c1-12-8-9-15-14(10-12)11-16(21(15)2)18(22)20-17(19(23)24)13-6-4-3-5-7-13/h3-11,17H,1-2H3,(H,20,22)(H,23,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -4.1055  SlogP: 3.49712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491943  Sterimol/B1: 2.57532  Sterimol/B2: 3.50489  Sterimol/B3: 3.87869
  Sterimol/B4: 7.43032  Sterimol/L: 16.5855 
 
 Surface and Volume Properties
  Accessible surface: 578.658  Positive charged surface: 333.955  Negative charged surface: 239.667  Volume: 311.25
  Hydrophobic surface: 464.987  Hydrophilic surface: 113.671
 
 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


MMs00460617
AURORAFEINCHEMIE-ZINC04000383