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NCID-ZINC01667074

 MMsINC code: MMs02303225
Type: Neutral
Formula: C22H29NO2
SMILES:   Oc1ccc(cc1)CCC1N(C)C(CCC1)CCc1ccc(O)cc1
InChI:   InChI=1/C22H29NO2/c1-23-19(11-5-17-7-13-21(24)14-8-17)3-2-4-20(23)12-6-18-9-15-22(25)16-10-18/h7-10,13-16,19-20,24-25H,2-6,11-12H2,1H3/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.479 g/mol  logS: -3.58096  SlogP: 4.51604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104223  Sterimol/B1: 2.33457  Sterimol/B2: 4.55719  Sterimol/B3: 6.16927
  Sterimol/B4: 6.55518  Sterimol/L: 18.3522 
 
 Surface and Volume Properties
  Accessible surface: 632.989  Positive charged surface: 430.315  Negative charged surface: 202.674  Volume: 357.25
  Hydrophobic surface: 527.169  Hydrophilic surface: 105.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02303226
NCID-ZINC01667074