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COMGENEX-ZINC06724490

 MMsINC code: MMs01195117
Type: Ionized
Formula: C26H34N3O+
SMILES:   O=C(NCC[NH+]1CCCCC1)CC(c1ccc(cc1)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C26H33N3O/c1-20-10-12-21(13-11-20)23(24-19-28(2)25-9-5-4-8-22(24)25)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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.578 g/mol  logS: -4.40234  SlogP: 3.55292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900516  Sterimol/B1: 2.47432  Sterimol/B2: 4.43537  Sterimol/B3: 5.14111
  Sterimol/B4: 8.69435  Sterimol/L: 19.7619 
 
 Surface and Volume Properties
  Accessible surface: 734.659  Positive charged surface: 536.49  Negative charged surface: 196.946  Volume: 435
  Hydrophobic surface: 667.374  Hydrophilic surface: 67.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01195116
COMGENEX-ZINC06724490