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ANALYTICONDISCOVERY-ZINC03840061

 MMsINC code: MMs00026966
Type: Neutral
Formula: C19H26N4O5
SMILES:   OC1C(NC(=O)c2cccnc2)C=C(CC1O)C(=O)NC(CC(C)C)C(=O)N
InChI:   InChI=1/C19H26N4O5/c1-10(2)6-14(17(20)26)23-19(28)12-7-13(16(25)15(24)8-12)22-18(27)11-4-3-5-21-9-11/h3-5,7,9-10,13-16,24-25H,6,8H2,1-2H3,(H2,20,26)(H,22,27)(H,23,28)/t13-,14-,15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.44 g/mol  logS: -2.42451  SlogP: -0.7519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151023  Sterimol/B1: 2.38046  Sterimol/B2: 4.2156  Sterimol/B3: 4.86134
  Sterimol/B4: 7.98909  Sterimol/L: 16.032 
 
 Surface and Volume Properties
  Accessible surface: 669.846  Positive charged surface: 451.461  Negative charged surface: 218.385  Volume: 366
  Hydrophobic surface: 360.273  Hydrophilic surface: 309.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.