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PUBCHEM-ZINC05498395

 MMsINC code: MMs03287418
Type: Ionized
Formula: C26H34N3O2+
SMILES:   O(C)c1cc(ccc1OC)C(C(C)C)(CCC[NH2+]CCc1c2c([nH]c1)cccc2)C#N
InChI:   InChI=1/C26H33N3O2/c1-19(2)26(18-27,21-10-11-24(30-3)25(16-21)31-4)13-7-14-28-15-12-20-17-29-23-9-6-5-8-22(20)23/h5-6,8-11,16-17,19,28-29H,7,12-15H2,1-4H3/p+1/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.577 g/mol  logS: -5.27017  SlogP: 4.18875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745451  Sterimol/B1: 2.45447  Sterimol/B2: 4.37373  Sterimol/B3: 6.41727
  Sterimol/B4: 7.28086  Sterimol/L: 21.4345 
 
 Surface and Volume Properties
  Accessible surface: 781.762  Positive charged surface: 561.323  Negative charged surface: 215.672  Volume: 449.5
  Hydrophobic surface: 607.589  Hydrophilic surface: 174.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03287417
PUBCHEM-ZINC05498395