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COMGENEX-ZINC06734299

 MMsINC code: MMs01197056
Type: Neutral
Formula: C22H34N2O4
SMILES:   O(C(=O)c1n(C)c(C)c(C(=O)C(N(C(=O)CCCCCC)CC=C)C)c1C)C
InChI:   InChI=1/C22H34N2O4/c1-8-10-11-12-13-18(25)24(14-9-2)17(5)21(26)19-15(3)20(22(27)28-7)23(6)16(19)4/h9,17H,2,8,10-14H2,1,3-7H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=76.3496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.524 g/mol  logS: -4.19556  SlogP: 4.34394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269468  Sterimol/B1: 3.35556  Sterimol/B2: 3.38306  Sterimol/B3: 3.82674
  Sterimol/B4: 8.66831  Sterimol/L: 22.1919 
 
 Surface and Volume Properties
  Accessible surface: 712.633  Positive charged surface: 520.484  Negative charged surface: 192.149  Volume: 411.125
  Hydrophobic surface: 552.141  Hydrophilic surface: 160.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.