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AURORAFEINCHEMIE-ZINC04090265

MMsINC code: MMs00468522

Type: Neutral
Formula: C18H24N4O6
SMILES:   O=C1Nc2c(N(C1)C(=O)NC(C(C)C)C(=O)NC(C(O)C)C(O)=O)cccc2
InChI:   InChI=1/C18H24N4O6/c1-9(2)14(16(25)20-15(10(3)23)17(26)27)21-18(28)22-8-13(24)19-11-6-4-5-7-12(11)22/h4-7,9-10,14-15,23H,8H2,1-3H3,(H,19,24)(H,20,25)(H,21,28)(H,26,27)/t10-,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=102.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.412 g/mol  logS: -2.69696  SlogP: 0.1295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117043  Sterimol/B1: 2.56051  Sterimol/B2: 3.36973  Sterimol/B3: 5.06623
  Sterimol/B4: 7.61624  Sterimol/L: 17.3512 
 
 Surface and Volume Properties
  Accessible surface: 626.212  Positive charged surface: 400.782  Negative charged surface: 225.43  Volume: 354
  Hydrophobic surface: 336.046  Hydrophilic surface: 290.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00468523
AURORAFEINCHEMIE-ZINC04090265