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ENAMINE-ZINC06881547

 MMsINC code: MMs01709924
Type: Neutral
Formula: C22H28N2O2
SMILES:   O(C)c1ccccc1CN(C(C(=O)NC1CCCc2c1cccc2)C)C
InChI:   InChI=1/C22H28N2O2/c1-16(24(2)15-18-10-5-7-14-21(18)26-3)22(25)23-20-13-8-11-17-9-4-6-12-19(17)20/h4-7,9-10,12,14,16,20H,8,11,13,15H2,1-3H3,(H,23,25)/t16-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.241 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: 0.0667511  Sterimol/B1: 2.14825  Sterimol/B2: 4.29989  Sterimol/B3: 5.69354
  Sterimol/B4: 5.79876  Sterimol/L: 17.028 
 
 Surface and Volume Properties
  Accessible surface: 618.254  Positive charged surface: 430  Negative charged surface: 188.254  Volume: 362.25
  Hydrophobic surface: 563.716  Hydrophilic surface: 54.538
 
 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


MMs01709925
ENAMINE-ZINC06881547