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PUBCHEM-ZINC00669784

 MMsINC code: MMs02724309
Type: Neutral
Formula: C22H38N2O2
SMILES:   O=C(NC1CC(CC(C1)(C)C)(CNC(=O)C1CCCC1)C)C1CCCC1
InChI:   InChI=1/C22H38N2O2/c1-21(2)12-18(24-20(26)17-10-6-7-11-17)13-22(3,14-21)15-23-19(25)16-8-4-5-9-16/h16-18H,4-15H2,1-3H3,(H,23,25)(H,24,26)/t18-,22-/m0/s1

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Potential Energy
Epot(MMFF94)=68.0065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.558 g/mol  logS: -4.87874  SlogP: 4.1842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835486  Sterimol/B1: 2.40128  Sterimol/B2: 2.5651  Sterimol/B3: 4.55238
  Sterimol/B4: 9.65537  Sterimol/L: 18.195 
 
 Surface and Volume Properties
  Accessible surface: 678.539  Positive charged surface: 518.847  Negative charged surface: 159.691  Volume: 390.875
  Hydrophobic surface: 568.784  Hydrophilic surface: 109.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.