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PUBCHEM-ZINC05599967

 MMsINC code: MMs03320122
Type: Neutral
Formula: C23H27NO2
SMILES:   O(C(=O)C(Cc1ccccc1)c1ccccc1)C1CC2N(C(C1)CC2)C
InChI:   InChI=1/C23H27NO2/c1-24-19-12-13-20(24)16-21(15-19)26-23(25)22(18-10-6-3-7-11-18)14-17-8-4-2-5-9-17/h2-11,19-22H,12-16H2,1H3/t19-,20+,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.474 g/mol  logS: -4.53466  SlogP: 4.18127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080375  Sterimol/B1: 3.5851  Sterimol/B2: 3.68556  Sterimol/B3: 5.23579
  Sterimol/B4: 5.42526  Sterimol/L: 17.3721 
 
 Surface and Volume Properties
  Accessible surface: 619.159  Positive charged surface: 432.392  Negative charged surface: 186.767  Volume: 363.25
  Hydrophobic surface: 591.769  Hydrophilic surface: 27.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03320123
PUBCHEM-ZINC05599967