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ENAMINE-ZINC06545448

 MMsINC code: MMs01670171
Type: Neutral
Formula: C20H26N4O4
SMILES:   O=C1NC(=O)N(CC(C)C)C(N)=C1N(CCOC)C(=O)\C=C\c1ccccc1
InChI:   InChI=1/C20H26N4O4/c1-14(2)13-24-18(21)17(19(26)22-20(24)27)23(11-12-28-3)16(25)10-9-15-7-5-4-6-8-15/h4-10,14H,11-13,21H2,1-3H3,(H,22,26,27)/b10-9+

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Potential Energy
Epot(MMFF94)=86.3333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.452 g/mol  logS: -3.63242  SlogP: 1.5104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971467  Sterimol/B1: 2.80326  Sterimol/B2: 3.29046  Sterimol/B3: 4.84161
  Sterimol/B4: 7.05428  Sterimol/L: 17.9832 
 
 Surface and Volume Properties
  Accessible surface: 648.773  Positive charged surface: 440.815  Negative charged surface: 207.958  Volume: 374.25
  Hydrophobic surface: 469.385  Hydrophilic surface: 179.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.