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NCID-ZINC05493385

 MMsINC code: MMs02466816
Type: Neutral
Formula: C23H27NO3
SMILES:   O(C)c1ccc(cc1)C1N(C)C(C2CCCC1C2=O)c1ccc(OC)cc1
InChI:   InChI=1/C23H27NO3/c1-24-21(15-7-11-17(26-2)12-8-15)19-5-4-6-20(23(19)25)22(24)16-9-13-18(27-3)14-10-16/h7-14,19-22H,4-6H2,1-3H3/t19-,20+,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.473 g/mol  logS: -4.18574  SlogP: 4.608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130953  Sterimol/B1: 2.45539  Sterimol/B2: 4.62153  Sterimol/B3: 6.11267
  Sterimol/B4: 6.15208  Sterimol/L: 17.1814 
 
 Surface and Volume Properties
  Accessible surface: 598.401  Positive charged surface: 447.075  Negative charged surface: 151.326  Volume: 359.25
  Hydrophobic surface: 546.538  Hydrophilic surface: 51.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02466817
NCID-ZINC05493385