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ENAMINE-ZINC05271308

 MMsINC code: MMs01606748
Type: Neutral
Formula: C22H26N3O3+
SMILES:   O(C(=O)c1[nH+]c2n(c1)C=CC(=C2)C)CC(=O)N(Cc1ccccc1)C(C)(C)C
InChI:   InChI=1/C22H25N3O3/c1-16-10-11-24-14-18(23-19(24)12-16)21(27)28-15-20(26)25(22(2,3)4)13-17-8-6-5-7-9-17/h5-12,14H,13,15H2,1-4H3/p+1

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Potential Energy
Epot(MMFF94)=79.8868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.468 g/mol  logS: -4.27249  SlogP: 3.4403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592795  Sterimol/B1: 3.04279  Sterimol/B2: 3.24695  Sterimol/B3: 5.08483
  Sterimol/B4: 7.44077  Sterimol/L: 18.2498 
 
 Surface and Volume Properties
  Accessible surface: 670.44  Positive charged surface: 450.605  Negative charged surface: 219.834  Volume: 381.625
  Hydrophobic surface: 487.027  Hydrophilic surface: 183.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01606749
ENAMINE-ZINC05271308