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ENAMINE-ZINC04507181

 MMsINC code: MMs01544183
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.343 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: 0.0528893  Sterimol/B1: 2.11043  Sterimol/B2: 3.27453  Sterimol/B3: 6.27113
  Sterimol/B4: 6.41585  Sterimol/L: 19.4561 
 
 Surface and Volume Properties
  Accessible surface: 659.84  Positive charged surface: 457.632  Negative charged surface: 202.208  Volume: 368.25
  Hydrophobic surface: 575.849  Hydrophilic surface: 83.991
 
 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.