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ENAMINE-ZINC06882026

 MMsINC code: MMs01710554
Type: Neutral
Formula: C24H33N3O2
SMILES:   O=C(NC(C(=O)NCc1ccccc1CN(C)C)C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C24H33N3O2/c1-17(26-23(29)18-11-13-21(14-12-18)24(2,3)4)22(28)25-15-19-9-7-8-10-20(19)16-27(5)6/h7-14,17H,15-16H2,1-6H3,(H,25,28)(H,26,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.547 g/mol  logS: -5.68972  SlogP: 4.0132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488422  Sterimol/B1: 1.969  Sterimol/B2: 3.46794  Sterimol/B3: 4.69975
  Sterimol/B4: 8.48187  Sterimol/L: 20.8733 
 
 Surface and Volume Properties
  Accessible surface: 733.199  Positive charged surface: 501.051  Negative charged surface: 232.148  Volume: 420.5
  Hydrophobic surface: 581.33  Hydrophilic surface: 151.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs01710555
ENAMINE-ZINC06882026