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CHEMDIV-ZINC04827228

 MMsINC code: MMs00958468
Type: Ionized
Formula: C24H48N3O2+
SMILES:   O=C(NC(C(C)C)C(=O)NCC[NH+](CC(C)C)CC(C)C)C1CCC(CC1)CC
InChI:   InChI=1/C24H47N3O2/c1-8-20-9-11-21(12-10-20)23(28)26-22(19(6)7)24(29)25-13-14-27(15-17(2)3)16-18(4)5/h17-22H,8-16H2,1-7H3,(H,25,29)(H,26,28)/p+1/t20-,21+,22-/m1/s1

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Potential Energy
Epot(MMFF94)=49.2826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.667 g/mol  logS: -4.88639  SlogP: 2.6567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107286  Sterimol/B1: 2.21845  Sterimol/B2: 4.64682  Sterimol/B3: 5.51007
  Sterimol/B4: 10.3195  Sterimol/L: 18.8761 
 
 Surface and Volume Properties
  Accessible surface: 795.52  Positive charged surface: 614.973  Negative charged surface: 180.547  Volume: 469.875
  Hydrophobic surface: 607.307  Hydrophilic surface: 188.213
 
 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:


MMs00958467
CHEMDIV-ZINC04827228