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COMGENEX-ZINC06724301

 MMsINC code: MMs01194942
Type: Ionized
Formula: C26H34N3O2+
SMILES:   O(C)c1ccc(cc1)C(CC(=O)NCC[NH+]1CCCCC1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C26H33N3O2/c1-28-19-24(22-8-4-5-9-25(22)28)23(20-10-12-21(31-2)13-11-20)18-26(30)27-14-17-29-15-6-3-7-16-29/h4-5,8-13,19,23H,3,6-7,14-18H2,1-2H3,(H,27,30)/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.577 g/mol  logS: -3.9788  SlogP: 3.2531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947548  Sterimol/B1: 2.21738  Sterimol/B2: 3.5697  Sterimol/B3: 7.18479
  Sterimol/B4: 8.32593  Sterimol/L: 20.8953 
 
 Surface and Volume Properties
  Accessible surface: 748.134  Positive charged surface: 569.613  Negative charged surface: 176.931  Volume: 444.5
  Hydrophobic surface: 675.492  Hydrophilic surface: 72.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01194941
COMGENEX-ZINC06724301