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CHEMDIV-ZINC05043089

 MMsINC code: MMs00982630
Type: Ionized
Formula: C24H36N3O4+
SMILES:   o1c(nc(C[NH+]2CCC(CC2)C(=O)NCCC(C)C)c1C)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C24H35N3O4/c1-16(2)8-11-25-23(28)18-9-12-27(13-10-18)15-20-17(3)31-24(26-20)19-6-7-21(29-4)22(14-19)30-5/h6-7,14,16,18H,8-13,15H2,1-5H3,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.569 g/mol  logS: -5.34005  SlogP: 2.89082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573749  Sterimol/B1: 2.36463  Sterimol/B2: 2.83223  Sterimol/B3: 5.36791
  Sterimol/B4: 11.9019  Sterimol/L: 21.4114 
 
 Surface and Volume Properties
  Accessible surface: 808.178  Positive charged surface: 642.622  Negative charged surface: 165.556  Volume: 445
  Hydrophobic surface: 682.161  Hydrophilic surface: 126.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00982629
CHEMDIV-ZINC05043089