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CHEMBRIDGE-ZINC04889111

 MMsINC code: MMs00808755
Type: Ionized
Formula: C26H33N4O+
SMILES:   Oc1cc(N(CC)CC)ccc1\C=N\N1CC[NH+](CC1)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C26H32N4O/c1-3-29(4-2)24-13-12-22(26(31)18-24)19-27-30-16-14-28(15-17-30)20-23-10-7-9-21-8-5-6-11-25(21)23/h5-13,18-19,31H,3-4,14-17,20H2,1-2H3/p+1/b27-19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.577 g/mol  logS: -5.14663  SlogP: 3.3926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491403  Sterimol/B1: 2.92299  Sterimol/B2: 3.06491  Sterimol/B3: 5.79085
  Sterimol/B4: 6.98881  Sterimol/L: 20.7169 
 
 Surface and Volume Properties
  Accessible surface: 762.323  Positive charged surface: 539.071  Negative charged surface: 214.549  Volume: 442.375
  Hydrophobic surface: 650.832  Hydrophilic surface: 111.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00808754
CHEMBRIDGE-ZINC04889111