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ENAMINE-ZINC06048491

 MMsINC code: MMs01650771
Type: Neutral
Formula: C20H26N4O5
SMILES:   O=C1N(CC(=O)N(CCOC)CCOC)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H26N4O5/c1-28-9-7-23(8-10-29-2)18(25)13-24-19(26)17(22-20(24)27)11-14-12-21-16-6-4-3-5-15(14)16/h3-6,12,17,21H,7-11,13H2,1-2H3,(H,22,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.451 g/mol  logS: -2.50562  SlogP: 0.75217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414011  Sterimol/B1: 2.03755  Sterimol/B2: 3.15157  Sterimol/B3: 3.85681
  Sterimol/B4: 10.4906  Sterimol/L: 16.9986 
 
 Surface and Volume Properties
  Accessible surface: 679.73  Positive charged surface: 513.238  Negative charged surface: 161.932  Volume: 379.375
  Hydrophobic surface: 532.981  Hydrophilic surface: 146.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.