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CHEMBRIDGE-ZINC04865744

 MMsINC code: MMs00804959
Type: Neutral
Formula: C21H28N2O3
SMILES:   O(CC(O)CN1CCN(CC1)c1ccccc1OC)c1ccccc1C
InChI:   InChI=1/C21H28N2O3/c1-17-7-3-5-9-20(17)26-16-18(24)15-22-11-13-23(14-12-22)19-8-4-6-10-21(19)25-2/h3-10,18,24H,11-16H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.466 g/mol  logS: -3.21205  SlogP: 2.56552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579288  Sterimol/B1: 2.35463  Sterimol/B2: 2.95634  Sterimol/B3: 5.32932
  Sterimol/B4: 6.72541  Sterimol/L: 20.1406 
 
 Surface and Volume Properties
  Accessible surface: 664.619  Positive charged surface: 487.973  Negative charged surface: 176.646  Volume: 365.5
  Hydrophobic surface: 607.626  Hydrophilic surface: 56.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00804960
CHEMBRIDGE-ZINC04865744