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BACHEM-ZINC04899835

 MMsINC code: MMs00485394
Type: Neutral
Formula: C19H29N5O4
SMILES:   O(C(=O)C(NC(=O)C(NC(=O)C)Cc1ccccc1)CCCNC(N)=N)CC
InChI:   InChI=1/C19H29N5O4/c1-3-28-18(27)15(10-7-11-22-19(20)21)24-17(26)16(23-13(2)25)12-14-8-5-4-6-9-14/h4-6,8-9,15-16H,3,7,10-12H2,1-2H3,(H,23,25)(H,24,26)(H4,20,21,22)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.472 g/mol  logS: -3.23187  SlogP: 0.04494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15409  Sterimol/B1: 2.45891  Sterimol/B2: 4.21656  Sterimol/B3: 6.21915
  Sterimol/B4: 12.4477  Sterimol/L: 16.8141 
 
 Surface and Volume Properties
  Accessible surface: 727.104  Positive charged surface: 494.736  Negative charged surface: 232.368  Volume: 382.375
  Hydrophobic surface: 472.365  Hydrophilic surface: 254.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs00485395
BACHEM-ZINC04899835