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ANALYTICONDISCOVERY-ZINC03839212

 MMsINC code: MMs00026445
Type: Neutral
Formula: C20H32N4O5
SMILES:   O(C(=O)C(NC(=O)C1N(CCC1NC(=O)NCC=C)C(=O)C=C(C)C)C(C)C)C
InChI:   InChI=1/C20H32N4O5/c1-7-9-21-20(28)22-14-8-10-24(15(25)11-12(2)3)17(14)18(26)23-16(13(4)5)19(27)29-6/h7,11,13-14,16-17H,1,8-10H2,2-6H3,(H,23,26)(H2,21,22,28)/t14-,16+,17-/m0/s1

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Potential Energy
Epot(MMFF94)=73.2405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.499 g/mol  logS: -2.98627  SlogP: 0.7211  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146506  Sterimol/B1: 2.40225  Sterimol/B2: 6.08049  Sterimol/B3: 6.78475
  Sterimol/B4: 8.3647  Sterimol/L: 18.2329 
 
 Surface and Volume Properties
  Accessible surface: 743.31  Positive charged surface: 524.45  Negative charged surface: 218.86  Volume: 403.5
  Hydrophobic surface: 523.87  Hydrophilic surface: 219.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.