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CHEMDIV-ZINC04872382

 MMsINC code: MMs00958933
Type: Ionized
Formula: C24H46N3O2+
SMILES:   O=C(NC(C(C)C)C(=O)NCCC[NH+]1CCCCC1)C1CCC(CC1)C(C)(C)C
InChI:   InChI=1/C24H45N3O2/c1-18(2)21(23(29)25-14-9-17-27-15-7-6-8-16-27)26-22(28)19-10-12-20(13-11-19)24(3,4)5/h18-21H,6-17H2,1-5H3,(H,25,29)(H,26,28)/p+1/t19-,20-,21-/m0/s1

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Potential Energy
Epot(MMFF94)=42.4923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.651 g/mol  logS: -5.41125  SlogP: 2.5548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584803  Sterimol/B1: 2.40692  Sterimol/B2: 2.7503  Sterimol/B3: 6.00074
  Sterimol/B4: 7.90159  Sterimol/L: 22.5277 
 
 Surface and Volume Properties
  Accessible surface: 772.102  Positive charged surface: 615.457  Negative charged surface: 156.645  Volume: 456.5
  Hydrophobic surface: 598.505  Hydrophilic surface: 173.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00958932
CHEMDIV-ZINC04872382