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CHEMDIV-ZINC06876478

 MMsINC code: MMs01051556
Type: Ionized
Formula: C22H33FN4O3+2
SMILES:   Fc1ccc(cc1)-c1onc(c1)COCC(=O)NCCC[NH+]1CC[NH+](CC1)CCC
InChI:   InChI=1/C22H31FN4O3/c1-2-9-26-11-13-27(14-12-26)10-3-8-24-22(28)17-29-16-20-15-21(30-25-20)18-4-6-19(23)7-5-18/h4-7,15H,2-3,8-14,16-17H2,1H3,(H,24,28)/p+2

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Potential Energy
Epot(MMFF94)=104.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.529 g/mol  logS: -3.78967  SlogP: -0.0366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572448  Sterimol/B1: 2.43867  Sterimol/B2: 4.70289  Sterimol/B3: 5.34024
  Sterimol/B4: 6.69723  Sterimol/L: 23.8434 
 
 Surface and Volume Properties
  Accessible surface: 773.303  Positive charged surface: 568.629  Negative charged surface: 204.673  Volume: 421.5
  Hydrophobic surface: 637.695  Hydrophilic surface: 135.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs01051555
CHEMDIV-ZINC06876478