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COMGENEX-ZINC04796933

 MMsINC code: MMs01162314
Type: Ionized
Formula: C23H34N5O2+
SMILES:   O=C(N(CC(C)C)CCC(=O)N(Cc1ccccc1)CC[NH+](C)C)c1nccnc1
InChI:   InChI=1/C23H33N5O2/c1-19(2)17-28(23(30)21-16-24-11-12-25-21)13-10-22(29)27(15-14-26(3)4)18-20-8-6-5-7-9-20/h5-9,11-12,16,19H,10,13-15,17-18H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.558 g/mol  logS: -1.38231  SlogP: 1.4046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18027  Sterimol/B1: 4.46371  Sterimol/B2: 4.85883  Sterimol/B3: 5.11036
  Sterimol/B4: 8.02924  Sterimol/L: 16.4416 
 
 Surface and Volume Properties
  Accessible surface: 722.336  Positive charged surface: 545.353  Negative charged surface: 176.983  Volume: 435.375
  Hydrophobic surface: 565.354  Hydrophilic surface: 156.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01162313
COMGENEX-ZINC04796933