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ENAMINE-ZINC07004097

 MMsINC code: MMs01718772
Type: Neutral
Formula: C22H29N2O3+
SMILES:   O(CC(=O)NCC([NH+]1CCCC1)c1ccc(OC)cc1)c1cc(ccc1)C
InChI:   InChI=1/C22H28N2O3/c1-17-6-5-7-20(14-17)27-16-22(25)23-15-21(24-12-3-4-13-24)18-8-10-19(26-2)11-9-18/h5-11,14,21H,3-4,12-13,15-16H2,1-2H3,(H,23,25)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.485 g/mol  logS: -4.32591  SlogP: 2.01412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954529  Sterimol/B1: 2.33737  Sterimol/B2: 5.27136  Sterimol/B3: 6.08156
  Sterimol/B4: 7.3857  Sterimol/L: 17.7084 
 
 Surface and Volume Properties
  Accessible surface: 691.441  Positive charged surface: 509.894  Negative charged surface: 181.546  Volume: 383.875
  Hydrophobic surface: 622.993  Hydrophilic surface: 68.448
 
 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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Ions/Tautomers related molecules


MMs01718773
ENAMINE-ZINC07004097