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PUBCHEM-ZINC02000246

 MMsINC code: MMs02842579
Type: Neutral
Formula: C22H27NO2
SMILES:   O(C(=O)C(c1ccccc1)c1ccccc1)C1CC(N(C)C(C1)C)C
InChI:   InChI=1/C22H27NO2/c1-16-14-20(15-17(2)23(16)3)25-22(24)21(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,16-17,20-21H,14-15H2,1-3H3/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.463 g/mol  logS: -4.57523  SlogP: 4.2329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104053  Sterimol/B1: 3.65912  Sterimol/B2: 4.34083  Sterimol/B3: 4.43717
  Sterimol/B4: 6.94894  Sterimol/L: 15.1089 
 
 Surface and Volume Properties
  Accessible surface: 619.277  Positive charged surface: 407.836  Negative charged surface: 211.441  Volume: 354.75
  Hydrophobic surface: 561.861  Hydrophilic surface: 57.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02842580
PUBCHEM-ZINC02000246