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NCID-ZINC01592132

 MMsINC code: MMs02246705
Type: Neutral
Formula: C22H29NO
SMILES:   Oc1c(cc(cc1CN(C)C)Cc1ccccc1)C1CCCCC1
InChI:   InChI=1/C22H29NO/c1-23(2)16-20-14-18(13-17-9-5-3-6-10-17)15-21(22(20)24)19-11-7-4-8-12-19/h3,5-6,9-10,14-15,19,24H,4,7-8,11-13,16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.48 g/mol  logS: -5.64529  SlogP: 5.35867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182988  Sterimol/B1: 2.43227  Sterimol/B2: 3.37168  Sterimol/B3: 4.65931
  Sterimol/B4: 10.568  Sterimol/L: 13.8707 
 
 Surface and Volume Properties
  Accessible surface: 610.004  Positive charged surface: 471.646  Negative charged surface: 138.359  Volume: 352
  Hydrophobic surface: 578.149  Hydrophilic surface: 31.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02246706
NCID-ZINC01592132