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CHEMBRIDGE-ZINC02893955

 MMsINC code: MMs00737315
Type: Neutral
Formula: C21H29NO2
SMILES:   O(CC)c1cc(ccc1OC)CN(Cc1ccccc1)CCCC
InChI:   InChI=1/C21H29NO2/c1-4-6-14-22(16-18-10-8-7-9-11-18)17-19-12-13-20(23-3)21(15-19)24-5-2/h7-13,15H,4-6,14,16-17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.468 g/mol  logS: -4.4964  SlogP: 5.429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217329  Sterimol/B1: 2.03315  Sterimol/B2: 3.95074  Sterimol/B3: 5.27173
  Sterimol/B4: 9.1586  Sterimol/L: 14.8246 
 
 Surface and Volume Properties
  Accessible surface: 655.211  Positive charged surface: 479.123  Negative charged surface: 176.087  Volume: 356
  Hydrophobic surface: 584.493  Hydrophilic surface: 70.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00737316
CHEMBRIDGE-ZINC02893955