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IBS-ZINC04041036

 MMsINC code: MMs01876844
Type: Neutral
Formula: C22H25NO
SMILES:   o1cccc1C(CCNC(C)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C22H25NO/c1-17-10-12-20(13-11-17)21(22-9-6-16-24-22)14-15-23-18(2)19-7-4-3-5-8-19/h3-13,16,18,21,23H,14-15H2,1-2H3/t18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.448 g/mol  logS: -5.35168  SlogP: 5.55632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844045  Sterimol/B1: 2.5413  Sterimol/B2: 3.33388  Sterimol/B3: 4.34969
  Sterimol/B4: 9.15001  Sterimol/L: 17.4226 
 
 Surface and Volume Properties
  Accessible surface: 635.422  Positive charged surface: 375.558  Negative charged surface: 259.864  Volume: 347.25
  Hydrophobic surface: 605.341  Hydrophilic surface: 30.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01876845
IBS-ZINC04041036