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ENAMINE-ZINC06938648

 MMsINC code: MMs01714246
Type: Neutral
Formula: C20H27N2O3+
SMILES:   O(CC)c1ccc(cc1)C(=O)NCC([NH+](C)C)c1ccc(OC)cc1
InChI:   InChI=1/C20H26N2O3/c1-5-25-18-12-8-16(9-13-18)20(23)21-14-19(22(2)3)15-6-10-17(24-4)11-7-15/h6-13,19H,5,14H2,1-4H3,(H,21,23)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.447 g/mol  logS: -3.60038  SlogP: 1.805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480001  Sterimol/B1: 2.92566  Sterimol/B2: 3.66993  Sterimol/B3: 3.80297
  Sterimol/B4: 5.9675  Sterimol/L: 21.5285 
 
 Surface and Volume Properties
  Accessible surface: 652.14  Positive charged surface: 498.424  Negative charged surface: 153.716  Volume: 359
  Hydrophobic surface: 550.048  Hydrophilic surface: 102.092
 
 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


MMs01714247
ENAMINE-ZINC06938648