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ANALYTICONDISCOVERY-ZINC03838805

 MMsINC code: MMs00026190
Type: Neutral
Formula: C20H34N4O5
SMILES:   OC1C(NC(=O)NC2CCCCC2)C=C(CC1O)C(=O)NC(CC(C)C)C(=O)N
InChI:   InChI=1/C20H34N4O5/c1-11(2)8-15(18(21)27)23-19(28)12-9-14(17(26)16(25)10-12)24-20(29)22-13-6-4-3-5-7-13/h9,11,13-17,25-26H,3-8,10H2,1-2H3,(H2,21,27)(H,23,28)(H2,22,24,29)/t14-,15-,16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=35.7682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.515 g/mol  logS: -3.22711  SlogP: 0.055  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103125  Sterimol/B1: 2.18593  Sterimol/B2: 3.78856  Sterimol/B3: 6.11317
  Sterimol/B4: 9.45314  Sterimol/L: 17.6301 
 
 Surface and Volume Properties
  Accessible surface: 724.697  Positive charged surface: 523.138  Negative charged surface: 201.559  Volume: 399
  Hydrophobic surface: 418.089  Hydrophilic surface: 306.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.