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PUBCHEM-ZINC05639707

 MMsINC code: MMs03331910
Type: Neutral
Formula: C20H29NO2
SMILES:   O(C)c1cc2C3N(CC(C3)C3CCCCC3)CCc2cc1OC
InChI:   InChI=1/C20H29NO2/c1-22-19-11-15-8-9-21-13-16(14-6-4-3-5-7-14)10-18(21)17(15)12-20(19)23-2/h11-12,14,16,18H,3-10,13H2,1-2H3/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.457 g/mol  logS: -4.76917  SlogP: 4.29867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363562  Sterimol/B1: 3.07836  Sterimol/B2: 3.19754  Sterimol/B3: 5.04022
  Sterimol/B4: 6.55058  Sterimol/L: 17.5028 
 
 Surface and Volume Properties
  Accessible surface: 586.561  Positive charged surface: 497.981  Negative charged surface: 88.58  Volume: 330.375
  Hydrophobic surface: 566.199  Hydrophilic surface: 20.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03331911
PUBCHEM-ZINC05639707