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PUBCHEM-ZINC00971555

 MMsINC code: MMs02746698
Type: Neutral
Formula: C22H27NO
SMILES:   O(CCC1N(CCC1)C)C1c2c(CCc3c1cccc3)cccc2
InChI:   InChI=1/C22H27NO/c1-23-15-6-9-19(23)14-16-24-22-20-10-4-2-7-17(20)12-13-18-8-3-5-11-21(18)22/h2-5,7-8,10-11,19,22H,6,9,12-16H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.464 g/mol  logS: -4.76682  SlogP: 4.47094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218137  Sterimol/B1: 3.16291  Sterimol/B2: 5.0522  Sterimol/B3: 5.35233
  Sterimol/B4: 7.7281  Sterimol/L: 13.4362 
 
 Surface and Volume Properties
  Accessible surface: 585.896  Positive charged surface: 419.365  Negative charged surface: 166.531  Volume: 337.875
  Hydrophobic surface: 576.048  Hydrophilic surface: 9.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02746699
PUBCHEM-ZINC00971555