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CHEMDIV-ZINC04961919

 MMsINC code: MMs00974783
Type: Ionized
Formula: C23H27N4O4+
SMILES:   O1CCN(CC1)c1cc(NCC[NH+](CCO)C)c2c3c1noc3-c1c(cccc1)C2=O
InChI:   InChI=1/C23H26N4O4/c1-26(8-11-28)7-6-24-17-14-18(27-9-12-30-13-10-27)21-20-19(17)22(29)15-4-2-3-5-16(15)23(20)31-25-21/h2-5,14,24,28H,6-13H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=153.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.493 g/mol  logS: -4.38671  SlogP: 0.7947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739856  Sterimol/B1: 2.14143  Sterimol/B2: 5.87345  Sterimol/B3: 7.5621
  Sterimol/B4: 7.86069  Sterimol/L: 16.2208 
 
 Surface and Volume Properties
  Accessible surface: 690.43  Positive charged surface: 532.819  Negative charged surface: 153.017  Volume: 403.625
  Hydrophobic surface: 529.579  Hydrophilic surface: 160.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs00974782
CHEMDIV-ZINC04961919