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IBS-ZINC04992029

 MMsINC code: MMs01910485
Type: Neutral
Formula: C22H29NO
SMILES:   OC1(CC(N(C)C(C1C)c1ccccc1)c1ccccc1)CCC
InChI:   InChI=1/C22H29NO/c1-4-15-22(24)16-20(18-11-7-5-8-12-18)23(3)21(17(22)2)19-13-9-6-10-14-19/h5-14,17,20-21,24H,4,15-16H2,1-3H3/t17-,20-,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.48 g/mol  logS: -4.62004  SlogP: 5.1628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280274  Sterimol/B1: 2.09607  Sterimol/B2: 3.33148  Sterimol/B3: 4.78234
  Sterimol/B4: 9.85617  Sterimol/L: 13.1683 
 
 Surface and Volume Properties
  Accessible surface: 561.958  Positive charged surface: 383.803  Negative charged surface: 178.156  Volume: 344.875
  Hydrophobic surface: 509.119  Hydrophilic surface: 52.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01910486
IBS-ZINC04992029