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ENAMINE-ZINC04507179

 MMsINC code: MMs01544182
Type: Neutral
Formula: C22H26N2O3
SMILES:   O(C(=O)c1ccc(N(C)C)cc1)C(C(=O)NC1CCCc2c1cccc2)C
InChI:   InChI=1/C22H26N2O3/c1-15(27-22(26)17-11-13-18(14-12-17)24(2)3)21(25)23-20-10-6-8-16-7-4-5-9-19(16)20/h4-5,7,9,11-15,20H,6,8,10H2,1-3H3,(H,23,25)/t15-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -4.86256  SlogP: 3.58717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055804  Sterimol/B1: 1.98785  Sterimol/B2: 3.77244  Sterimol/B3: 4.18842
  Sterimol/B4: 8.99937  Sterimol/L: 19.312 
 
 Surface and Volume Properties
  Accessible surface: 672.461  Positive charged surface: 459.266  Negative charged surface: 213.195  Volume: 367.375
  Hydrophobic surface: 593.427  Hydrophilic surface: 79.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.