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PUBCHEM-ZINC03687033

 MMsINC code: MMs03041794
Type: Neutral
Formula: C21H26N2O
SMILES:   O(C)c1cc(ccc1)-c1[nH]c2c(cc(cc2)CC)c1CCCCN
InChI:   InChI=1/C21H26N2O/c1-3-15-10-11-20-19(13-15)18(9-4-5-12-22)21(23-20)16-7-6-8-17(14-16)24-2/h6-8,10-11,13-14,23H,3-5,9,12,22H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.452 g/mol  logS: -5.23941  SlogP: 4.68724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887457  Sterimol/B1: 3.84988  Sterimol/B2: 4.00181  Sterimol/B3: 5.80921
  Sterimol/B4: 7.07961  Sterimol/L: 16.6854 
 
 Surface and Volume Properties
  Accessible surface: 634.522  Positive charged surface: 458.496  Negative charged surface: 170.81  Volume: 344.125
  Hydrophobic surface: 510.87  Hydrophilic surface: 123.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03041795
PUBCHEM-ZINC03687033