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ENAMINE-ZINC06625467

 MMsINC code: MMs01687295
Type: Ionized
Formula: C22H25N2O5+
SMILES:   O1c2c(ccc(NC(OCC)=O)c2)C(=CC1=O)C[NH2+]C(C)c1ccccc1OC
InChI:   InChI=1/C22H24N2O5/c1-4-28-22(26)24-16-9-10-18-15(11-21(25)29-20(18)12-16)13-23-14(2)17-7-5-6-8-19(17)27-3/h5-12,14,23H,4,13H2,1-3H3,(H,24,26)/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.451 g/mol  logS: -5.27475  SlogP: 2.9861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736629  Sterimol/B1: 2.9948  Sterimol/B2: 4.72451  Sterimol/B3: 5.16732
  Sterimol/B4: 9.70567  Sterimol/L: 18.617 
 
 Surface and Volume Properties
  Accessible surface: 724.013  Positive charged surface: 484.998  Negative charged surface: 239.015  Volume: 387.25
  Hydrophobic surface: 535.997  Hydrophilic surface: 188.016
 
 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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Parent related molecule:


MMs01687294
ENAMINE-ZINC06625467