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FDA-ZINC00968335

 MMsINC code: MMs01725409
Type: Neutral
Formula: C22H31NO
SMILES:   Oc1ccc(cc1C(CCN(C(C)C)C(C)C)c1ccccc1)C
InChI:   InChI=1/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.496 g/mol  logS: -4.58284  SlogP: 5.34142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295879  Sterimol/B1: 2.68787  Sterimol/B2: 2.90898  Sterimol/B3: 6.84508
  Sterimol/B4: 8.2984  Sterimol/L: 13.8655 
 
 Surface and Volume Properties
  Accessible surface: 613.788  Positive charged surface: 402.639  Negative charged surface: 211.149  Volume: 357.75
  Hydrophobic surface: 504.34  Hydrophilic surface: 109.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01725410
FDA-ZINC00968335