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PUBCHEM-ZINC03738252

 MMsINC code: MMs03065217
Type: Neutral
Formula: C23H28N2O2
SMILES:   O(CCC(C)C)c1ccc(cc1OC)C1NCCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C23H28N2O2/c1-15(2)11-13-27-20-9-8-16(14-21(20)26-3)22-23-18(10-12-24-22)17-6-4-5-7-19(17)25-23/h4-9,14-15,22,24-25H,10-13H2,1-3H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.489 g/mol  logS: -5.18015  SlogP: 4.93197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143649  Sterimol/B1: 2.59364  Sterimol/B2: 5.07257  Sterimol/B3: 5.11824
  Sterimol/B4: 8.49606  Sterimol/L: 17.7691 
 
 Surface and Volume Properties
  Accessible surface: 674.208  Positive charged surface: 484.825  Negative charged surface: 183.556  Volume: 375.875
  Hydrophobic surface: 589.483  Hydrophilic surface: 84.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03065218
PUBCHEM-ZINC03738252