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COMGENEX-ZINC04509289

 MMsINC code: MMs01143399
Type: Ionized
Formula: C26H33N2O3+
SMILES:   o1c(ccc1C[NH+](Cc1cc(OC)ccc1)Cc1ccccc1)C(=O)NC(C(C)C)C
InChI:   InChI=1/C26H32N2O3/c1-19(2)20(3)27-26(29)25-14-13-24(31-25)18-28(16-21-9-6-5-7-10-21)17-22-11-8-12-23(15-22)30-4/h5-15,19-20H,16-18H2,1-4H3,(H,27,29)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.561 g/mol  logS: -5.9267  SlogP: 4.647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.427417  Sterimol/B1: 4.66096  Sterimol/B2: 5.43397  Sterimol/B3: 6.40918
  Sterimol/B4: 8.28403  Sterimol/L: 13.7506 
 
 Surface and Volume Properties
  Accessible surface: 713.538  Positive charged surface: 473.98  Negative charged surface: 239.558  Volume: 446.125
  Hydrophobic surface: 607.09  Hydrophilic surface: 106.448
 
 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:


MMs01143398
COMGENEX-ZINC04509289