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ENAMINE-ZINC06939063

 MMsINC code: MMs01714377
Type: Neutral
Formula: C22H29NO2
SMILES:   O(C(c1ccccc1C)c1ccccc1)CC(O)CN1CCCCC1
InChI:   InChI=1/C22H29NO2/c1-18-10-6-7-13-21(18)22(19-11-4-2-5-12-19)25-17-20(24)16-23-14-8-3-9-15-23/h2,4-7,10-13,20,22,24H,3,8-9,14-17H2,1H3/t20-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.479 g/mol  logS: -4.1924  SlogP: 4.04332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981823  Sterimol/B1: 2.28523  Sterimol/B2: 4.73162  Sterimol/B3: 6.50334
  Sterimol/B4: 6.87705  Sterimol/L: 16.387 
 
 Surface and Volume Properties
  Accessible surface: 638.716  Positive charged surface: 445.639  Negative charged surface: 193.077  Volume: 358.875
  Hydrophobic surface: 603.779  Hydrophilic surface: 34.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01714378
ENAMINE-ZINC06939063