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ENAMINE-ZINC06949092

 MMsINC code: MMs01716779
Type: Ionized
Formula: C22H31N2O2+
SMILES:   O=C(C)c1c(C)c([nH]c1C)C(=O)C[NH+](Cc1ccc(cc1)C(C)(C)C)C
InChI:   InChI=1/C22H30N2O2/c1-14-20(16(3)25)15(2)23-21(14)19(26)13-24(7)12-17-8-10-18(11-9-17)22(4,5)6/h8-11,23H,12-13H2,1-7H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.502 g/mol  logS: -4.73304  SlogP: 3.29564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349127  Sterimol/B1: 2.0429  Sterimol/B2: 3.36558  Sterimol/B3: 3.93594
  Sterimol/B4: 6.99157  Sterimol/L: 20.8512 
 
 Surface and Volume Properties
  Accessible surface: 678.14  Positive charged surface: 463.326  Negative charged surface: 214.814  Volume: 385.625
  Hydrophobic surface: 520.434  Hydrophilic surface: 157.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01716778
ENAMINE-ZINC06949092