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COMGENEX-ZINC06835299

 MMsINC code: MMs01214151
Type: Neutral
Formula: C21H36N3O3+
SMILES:   O1CC(N(C(=O)C2CCCC2)C12CC(CCC2)C)C(=O)N1CC[NH+](CC1)C
InChI:   InChI=1/C21H35N3O3/c1-16-6-5-9-21(14-16)24(19(25)17-7-3-4-8-17)18(15-27-21)20(26)23-12-10-22(2)11-13-23/h16-18H,3-15H2,1-2H3/p+1/t16-,18+,21+/m1/s1

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Potential Energy
Epot(MMFF94)=90.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.537 g/mol  logS: -3.41914  SlogP: 0.6673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123091  Sterimol/B1: 2.47712  Sterimol/B2: 3.53077  Sterimol/B3: 5.17867
  Sterimol/B4: 8.03459  Sterimol/L: 17.0766 
 
 Surface and Volume Properties
  Accessible surface: 644.115  Positive charged surface: 547.664  Negative charged surface: 96.4517  Volume: 389.875
  Hydrophobic surface: 550.352  Hydrophilic surface: 93.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01214152
COMGENEX-ZINC06835299