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ANALYTICONDISCOVERY-ZINC03839191

 MMsINC code: MMs00026432
Type: Neutral
Formula: C23H40N4O5
SMILES:   O(C(=O)CCCNC(=O)C1N(CCC1NC(=O)NC1CCCCC1)C(=O)CC(C)(C)C)C
InChI:   InChI=1/C23H40N4O5/c1-23(2,3)15-18(28)27-14-12-17(26-22(31)25-16-9-6-5-7-10-16)20(27)21(30)24-13-8-11-19(29)32-4/h16-17,20H,5-15H2,1-4H3,(H,24,30)(H2,25,26,31)/t17-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=50.4664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.596 g/mol  logS: -3.91188  SlogP: 2.0934  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0519979  Sterimol/B1: 3.3568  Sterimol/B2: 4.05379  Sterimol/B3: 6.47429
  Sterimol/B4: 9.76409  Sterimol/L: 19.7883 
 
 Surface and Volume Properties
  Accessible surface: 820.81  Positive charged surface: 644.993  Negative charged surface: 175.817  Volume: 454.375
  Hydrophobic surface: 642.041  Hydrophilic surface: 178.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.