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ENAMINE-ZINC06875943

 MMsINC code: MMs01708044
Type: Neutral
Formula: C26H31N2O3+
SMILES:   O(C)c1c(cccc1OC)C[NH+](C(C(=O)Nc1cc(ccc1C)C)c1ccccc1)C
InChI:   InChI=1/C26H30N2O3/c1-18-14-15-19(2)22(16-18)27-26(29)24(20-10-7-6-8-11-20)28(3)17-21-12-9-13-23(30-4)25(21)31-5/h6-16,24H,17H2,1-5H3,(H,27,29)/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.545 g/mol  logS: -5.73142  SlogP: 4.07724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179935  Sterimol/B1: 2.18168  Sterimol/B2: 4.07097  Sterimol/B3: 6.21344
  Sterimol/B4: 11.5705  Sterimol/L: 16.8613 
 
 Surface and Volume Properties
  Accessible surface: 733.601  Positive charged surface: 521.529  Negative charged surface: 212.073  Volume: 437.875
  Hydrophobic surface: 706.72  Hydrophilic surface: 26.881
 
 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


MMs01708045
ENAMINE-ZINC06875943