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PUBCHEM-ZINC05284250

 MMsINC code: MMs03232327
Type: Ionized
Formula: C26H37N4O+
SMILES:   Oc1c(cc(cc1C(C)(C)C)\C=N\c1nc2c(n1CC[NH+](C)C)cccc2)C(C)(C)C
InChI:   InChI=1/C26H36N4O/c1-25(2,3)19-15-18(16-20(23(19)31)26(4,5)6)17-27-24-28-21-11-9-10-12-22(21)30(24)14-13-29(7)8/h9-12,15-17,31H,13-14H2,1-8H3/p+1/b27-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.609 g/mol  logS: -7.14888  SlogP: 4.4984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547115  Sterimol/B1: 3.23721  Sterimol/B2: 3.38456  Sterimol/B3: 4.02793
  Sterimol/B4: 9.50529  Sterimol/L: 17.3903 
 
 Surface and Volume Properties
  Accessible surface: 753.002  Positive charged surface: 556.852  Negative charged surface: 196.15  Volume: 456.875
  Hydrophobic surface: 562.781  Hydrophilic surface: 190.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03232326
PUBCHEM-ZINC05284250