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ENAMINE-ZINC06940589

 MMsINC code: MMs01714910
Type: Ionized
Formula: C22H29N2O4+
SMILES:   O(C)c1ccc(OC)cc1C[NH+]1CCN(CC1)C(=O)c1ccc(OCC)cc1
InChI:   InChI=1/C22H28N2O4/c1-4-28-19-7-5-17(6-8-19)22(25)24-13-11-23(12-14-24)16-18-15-20(26-2)9-10-21(18)27-3/h5-10,15H,4,11-14,16H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.484 g/mol  logS: -3.69361  SlogP: 1.9098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091609  Sterimol/B1: 3.1023  Sterimol/B2: 4.28614  Sterimol/B3: 4.45398
  Sterimol/B4: 8.26653  Sterimol/L: 19.7567 
 
 Surface and Volume Properties
  Accessible surface: 699.797  Positive charged surface: 539.748  Negative charged surface: 160.049  Volume: 391.5
  Hydrophobic surface: 614.108  Hydrophilic surface: 85.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs01714909
ENAMINE-ZINC06940589