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ENAMINE-ZINC03491730

 MMsINC code: MMs01471749
Type: Neutral
Formula: C22H28N2O2
SMILES:   O(C)c1ccc(cc1)CN(C(C(=O)NC1CCCc2c1cccc2)C)C
InChI:   InChI=1/C22H28N2O2/c1-16(24(2)15-17-11-13-19(26-3)14-12-17)22(25)23-21-10-6-8-18-7-4-5-9-20(18)21/h4-5,7,9,11-14,16,21H,6,8,10,15H2,1-3H3,(H,23,25)/t16-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -4.47525  SlogP: 4.07117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988618  Sterimol/B1: 2.50946  Sterimol/B2: 3.00431  Sterimol/B3: 5.88077
  Sterimol/B4: 6.55275  Sterimol/L: 18.3789 
 
 Surface and Volume Properties
  Accessible surface: 632.296  Positive charged surface: 451.739  Negative charged surface: 180.557  Volume: 366.75
  Hydrophobic surface: 574.024  Hydrophilic surface: 58.272
 
 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


MMs01471750
ENAMINE-ZINC03491730