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ENAMINE-ZINC05939806

 MMsINC code: MMs01648174
Type: Neutral
Formula: C20H26N2O2
SMILES:   O(C)c1ccc(N2CCN(CC2)Cc2cc(C)c(cc2O)C)cc1
InChI:   InChI=1/C20H26N2O2/c1-15-12-17(20(23)13-16(15)2)14-21-8-10-22(11-9-21)18-4-6-19(24-3)7-5-18/h4-7,12-13,23H,8-11,14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.44 g/mol  logS: -3.76319  SlogP: 3.60624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873233  Sterimol/B1: 2.48985  Sterimol/B2: 2.76546  Sterimol/B3: 5.42415
  Sterimol/B4: 6.3312  Sterimol/L: 18.7254 
 
 Surface and Volume Properties
  Accessible surface: 606.161  Positive charged surface: 442.04  Negative charged surface: 164.121  Volume: 336.875
  Hydrophobic surface: 539.832  Hydrophilic surface: 66.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01648175
ENAMINE-ZINC05939806