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CHEMDIV-ZINC04778578

 MMsINC code: MMs00953218
Type: Neutral
Formula: C22H39N3O4
SMILES:   O(CC)C(=O)N1CCC(NC(=O)C(NC(=O)C2CCC(CC2)C)C(CC)C)CC1
InChI:   InChI=1/C22H39N3O4/c1-5-16(4)19(24-20(26)17-9-7-15(3)8-10-17)21(27)23-18-11-13-25(14-12-18)22(28)29-6-2/h15-19H,5-14H2,1-4H3,(H,23,27)(H,24,26)/t15-,16-,17+,19-/m1/s1

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Potential Energy
Epot(MMFF94)=61.5359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.571 g/mol  logS: -4.57438  SlogP: 3.0807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623882  Sterimol/B1: 3.12403  Sterimol/B2: 3.38657  Sterimol/B3: 5.00836
  Sterimol/B4: 7.6246  Sterimol/L: 20.2296 
 
 Surface and Volume Properties
  Accessible surface: 710.631  Positive charged surface: 555.402  Negative charged surface: 155.229  Volume: 418.25
  Hydrophobic surface: 563.948  Hydrophilic surface: 146.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.