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AURORAFEINCHEMIE-ZINC04000436

 MMsINC code: MMs00460638
Type: Neutral
Formula: C18H23N3O6
SMILES:   O(C)c1c2c(n(C)c(c2)C(=O)NC(C(=O)NC(C(O)=O)C)C)c(OC)cc1
InChI:   InChI=1/C18H23N3O6/c1-9(16(22)20-10(2)18(24)25)19-17(23)12-8-11-13(26-4)6-7-14(27-5)15(11)21(12)3/h6-10H,1-5H3,(H,19,23)(H,20,22)(H,24,25)/t9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.397 g/mol  logS: -2.79143  SlogP: 1.2623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436567  Sterimol/B1: 2.2084  Sterimol/B2: 3.25654  Sterimol/B3: 5.74648
  Sterimol/B4: 8.19412  Sterimol/L: 19.1078 
 
 Surface and Volume Properties
  Accessible surface: 662.134  Positive charged surface: 473.311  Negative charged surface: 182.842  Volume: 348.75
  Hydrophobic surface: 454.779  Hydrophilic surface: 207.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00460639
AURORAFEINCHEMIE-ZINC04000436