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CHEMDIV-ZINC03022120

 MMsINC code: MMs00903062
Type: Ionized
Formula: C24H33N4O2+
SMILES:   O(CC)c1ccc(-n2c3c(nc2C)cc(cc3)C(=O)NCCC[NH+](CC)CC)cc1
InChI:   InChI=1/C24H32N4O2/c1-5-27(6-2)16-8-15-25-24(29)19-9-14-23-22(17-19)26-18(4)28(23)20-10-12-21(13-11-20)30-7-3/h9-14,17H,5-8,15-16H2,1-4H3,(H,25,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.554 g/mol  logS: -4.76815  SlogP: 2.77722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416049  Sterimol/B1: 2.41021  Sterimol/B2: 5.36844  Sterimol/B3: 6.97841
  Sterimol/B4: 7.05971  Sterimol/L: 22.0987 
 
 Surface and Volume Properties
  Accessible surface: 779.623  Positive charged surface: 547.134  Negative charged surface: 232.489  Volume: 431.75
  Hydrophobic surface: 623.701  Hydrophilic surface: 155.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00903061
CHEMDIV-ZINC03022120