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ANALYTICONDISCOVERY-ZINC03839039

 MMsINC code: MMs00026344
Type: Neutral
Formula: C20H26N4O6
SMILES:   o1cccc1C(=O)N1CC(NC(=O)NCC=C)CC1C(=O)N1CCCC1C(OC)=O
InChI:   InChI=1/C20H26N4O6/c1-3-8-21-20(28)22-13-11-15(24(12-13)18(26)16-7-5-10-30-16)17(25)23-9-4-6-14(23)19(27)29-2/h3,5,7,10,13-15H,1,4,6,8-9,11-12H2,2H3,(H2,21,22,28)/t13-,14+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=78.0266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.45 g/mol  logS: -3.06435  SlogP: 0.5119  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0431864  Sterimol/B1: 2.45817  Sterimol/B2: 4.45673  Sterimol/B3: 6.35255
  Sterimol/B4: 7.71957  Sterimol/L: 20.0747 
 
 Surface and Volume Properties
  Accessible surface: 719.173  Positive charged surface: 504.065  Negative charged surface: 215.108  Volume: 389.25
  Hydrophobic surface: 535  Hydrophilic surface: 184.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.