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ENAMINE-ZINC06560883

 MMsINC code: MMs01674575
Type: Tautomer
Formula: C22H26N2O3
SMILES:   o1cccc1C(N1CCCCC1)CNC(=O)Cc1c2c(oc1)cc(cc2)C
InChI:   InChI=1/C22H26N2O3/c1-16-7-8-18-17(15-27-21(18)12-16)13-22(25)23-14-19(20-6-5-11-26-20)24-9-3-2-4-10-24/h5-8,11-12,15,19H,2-4,9-10,13-14H2,1H3,(H,23,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -5.68324  SlogP: 4.31559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609238  Sterimol/B1: 3.68165  Sterimol/B2: 4.11727  Sterimol/B3: 4.9932
  Sterimol/B4: 6.05724  Sterimol/L: 17.6789 
 
 Surface and Volume Properties
  Accessible surface: 655.609  Positive charged surface: 429.082  Negative charged surface: 223.577  Volume: 365.5
  Hydrophobic surface: 607.697  Hydrophilic surface: 47.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01674574
ENAMINE-ZINC06560883