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PUBCHEM-ZINC00744565

 MMsINC code: MMs02735953
Type: Neutral
Formula: C22H38N4O3
SMILES:   O=C(NC(C(CC)C)C(=O)N1CC(N(CC1)C(=O)NC1CCCCC1)C)C1CC1
InChI:   InChI=1/C22H38N4O3/c1-4-15(2)19(24-20(27)17-10-11-17)21(28)25-12-13-26(16(3)14-25)22(29)23-18-8-6-5-7-9-18/h15-19H,4-14H2,1-3H3,(H,23,29)(H,24,27)/t15-,16-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=84.0667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.571 g/mol  logS: -3.23951  SlogP: 2.5023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095533  Sterimol/B1: 2.14218  Sterimol/B2: 5.12885  Sterimol/B3: 6.18716
  Sterimol/B4: 7.03053  Sterimol/L: 19.4982 
 
 Surface and Volume Properties
  Accessible surface: 710.916  Positive charged surface: 519.683  Negative charged surface: 191.234  Volume: 417.75
  Hydrophobic surface: 535.49  Hydrophilic surface: 175.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.