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PUBCHEM-ZINC03762836

 MMsINC code: MMs03074067
Type: Neutral
Formula: C22H28N2O2
SMILES:   OC(=O)C1CCCN(C1)C(c1ccccc1C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H28N2O2/c1-16-7-4-5-9-20(16)21(17-10-12-19(13-11-17)23(2)3)24-14-6-8-18(15-24)22(25)26/h4-5,7,9-13,18,21H,6,8,14-15H2,1-3H3,(H,25,26)/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -3.73026  SlogP: 4.04252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159201  Sterimol/B1: 2.06683  Sterimol/B2: 3.51799  Sterimol/B3: 6.37067
  Sterimol/B4: 8.5299  Sterimol/L: 16.4712 
 
 Surface and Volume Properties
  Accessible surface: 614.196  Positive charged surface: 444.525  Negative charged surface: 169.672  Volume: 362.5
  Hydrophobic surface: 523.573  Hydrophilic surface: 90.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.