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NCID-ZINC04771439

 MMsINC code: MMs02402634
Type: Neutral
Formula: C22H29NO
SMILES:   OCCN(CC1C(C1c1ccccc1)c1ccccc1)C(C)(C)C
InChI:   InChI=1/C22H29NO/c1-22(2,3)23(14-15-24)16-19-20(17-10-6-4-7-11-17)21(19)18-12-8-5-9-13-18/h4-13,19-21,24H,14-16H2,1-3H3/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.48 g/mol  logS: -3.90055  SlogP: 4.2766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189985  Sterimol/B1: 2.5402  Sterimol/B2: 2.94368  Sterimol/B3: 4.96093
  Sterimol/B4: 10.0664  Sterimol/L: 14.4971 
 
 Surface and Volume Properties
  Accessible surface: 595.201  Positive charged surface: 387.159  Negative charged surface: 208.043  Volume: 350.75
  Hydrophobic surface: 518.679  Hydrophilic surface: 76.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02402635
NCID-ZINC04771439