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ENAMINE-ZINC06934684

 MMsINC code: MMs01712985
Type: Neutral
Formula: C22H30N2O2
SMILES:   O(C)c1ccc(cc1)C(N(C)C)CNC(=O)C(CCC)c1ccccc1
InChI:   InChI=1/C22H30N2O2/c1-5-9-20(17-10-7-6-8-11-17)22(25)23-16-21(24(2)3)18-12-14-19(26-4)15-13-18/h6-8,10-15,20-21H,5,9,16H2,1-4H3,(H,23,25)/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.494 g/mol  logS: -4.54086  SlogP: 4.0935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210563  Sterimol/B1: 2.12148  Sterimol/B2: 3.52954  Sterimol/B3: 7.2822
  Sterimol/B4: 8.36751  Sterimol/L: 15.8993 
 
 Surface and Volume Properties
  Accessible surface: 663.148  Positive charged surface: 488.743  Negative charged surface: 174.404  Volume: 376.375
  Hydrophobic surface: 606.324  Hydrophilic surface: 56.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01712986
ENAMINE-ZINC06934684