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ENAMINE-ZINC06940584

 MMsINC code: MMs01714907
Type: Neutral
Formula: C23H31N2O3+
SMILES:   O(C)c1ccc(OC)cc1C[NH+]1CCN(CC1)C(=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C23H30N2O3/c1-17(2)18-5-7-19(8-6-18)23(26)25-13-11-24(12-14-25)16-20-15-21(27-3)9-10-22(20)28-4/h5-10,15,17H,11-14,16H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.512 g/mol  logS: -4.82038  SlogP: 2.6345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117101  Sterimol/B1: 4.08428  Sterimol/B2: 4.59338  Sterimol/B3: 5.71579
  Sterimol/B4: 6.70906  Sterimol/L: 19.0967 
 
 Surface and Volume Properties
  Accessible surface: 704.365  Positive charged surface: 546.001  Negative charged surface: 158.364  Volume: 402
  Hydrophobic surface: 604.836  Hydrophilic surface: 99.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01714908
ENAMINE-ZINC06940584