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PUBCHEM-ZINC03696039

 MMsINC code: MMs03046075
Type: Neutral
Formula: C22H29NO3
SMILES:   O(CC)c1cc2c(cc1OC)CCNC2c1ccc(OCC)cc1CC
InChI:   InChI=1/C22H29NO3/c1-5-15-12-17(25-6-2)8-9-18(15)22-19-14-21(26-7-3)20(24-4)13-16(19)10-11-23-22/h8-9,12-14,22-23H,5-7,10-11H2,1-4H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.478 g/mol  logS: -4.87185  SlogP: 4.38554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265848  Sterimol/B1: 2.54358  Sterimol/B2: 6.29691  Sterimol/B3: 6.42277
  Sterimol/B4: 7.51256  Sterimol/L: 16.1392 
 
 Surface and Volume Properties
  Accessible surface: 643.232  Positive charged surface: 494.068  Negative charged surface: 149.164  Volume: 366.875
  Hydrophobic surface: 539.182  Hydrophilic surface: 104.05
 
 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


MMs03046076
PUBCHEM-ZINC03696039