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PUBCHEM-ZINC03762876

 MMsINC code: MMs03074076
Type: Neutral
Formula: C22H28N2O2
SMILES:   OC(=O)C1CCCN(C1)C(c1cc(ccc1)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H28N2O2/c1-16-6-4-7-18(14-16)21(17-9-11-20(12-10-17)23(2)3)24-13-5-8-19(15-24)22(25)26/h4,6-7,9-12,14,19,21H,5,8,13,15H2,1-3H3,(H,25,26)/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2671 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: 0.142804  Sterimol/B1: 2.09038  Sterimol/B2: 3.1328  Sterimol/B3: 5.40589
  Sterimol/B4: 10.7965  Sterimol/L: 16.4916 
 
 Surface and Volume Properties
  Accessible surface: 631.587  Positive charged surface: 461.637  Negative charged surface: 169.949  Volume: 367.25
  Hydrophobic surface: 542.03  Hydrophilic surface: 89.557
 
 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.