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PUBCHEM-ZINC03702401

 MMsINC code: MMs03049334
Type: Neutral
Formula: C22H29NO3
SMILES:   O(CC)c1cc2c(cc1OC)CCNC2c1cc(OCC(C)C)ccc1
InChI:   InChI=1/C22H29NO3/c1-5-25-21-13-19-16(12-20(21)24-4)9-10-23-22(19)17-7-6-8-18(11-17)26-14-15(2)3/h6-8,11-13,15,22-23H,5,9-10,14H2,1-4H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.478 g/mol  logS: -4.28625  SlogP: 4.45927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067897  Sterimol/B1: 2.1192  Sterimol/B2: 3.69018  Sterimol/B3: 4.46965
  Sterimol/B4: 10.0745  Sterimol/L: 17.2429 
 
 Surface and Volume Properties
  Accessible surface: 660.761  Positive charged surface: 494.665  Negative charged surface: 166.096  Volume: 370.125
  Hydrophobic surface: 563.091  Hydrophilic surface: 97.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03049335
PUBCHEM-ZINC03702401