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CHEMDIV-ZINC06746015

MMsINC code: MMs01009101

Type: Ionized
Formula: C22H28N3O2+
SMILES:   O(CCn1c2c(nc1C[NH+]1CCCCC1)cccc2)c1ccc(OC)cc1
InChI:   InChI=1/C22H27N3O2/c1-26-18-9-11-19(12-10-18)27-16-15-25-21-8-4-3-7-20(21)23-22(25)17-24-13-5-2-6-14-24/h3-4,7-12H,2,5-6,13-17H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=47.6741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.485 g/mol  logS: -4.02672  SlogP: 3.2255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195491  Sterimol/B1: 2.4814  Sterimol/B2: 3.2715  Sterimol/B3: 5.37528
  Sterimol/B4: 8.75841  Sterimol/L: 16.028 
 
 Surface and Volume Properties
  Accessible surface: 622.119  Positive charged surface: 467.283  Negative charged surface: 154.836  Volume: 378.125
  Hydrophobic surface: 580.507  Hydrophilic surface: 41.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01009100
CHEMDIV-ZINC06746015