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NCID-ZINC01589851

 MMsINC code: MMs02245019
Type: Neutral
Formula: C21H24N2O3
SMILES:   OC(CN(CCO)CCO)c1cc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C21H24N2O3/c24-12-10-23(11-13-25)15-21(26)18-14-20(16-6-2-1-3-7-16)22-19-9-5-4-8-17(18)19/h1-9,14,21,24-26H,10-13,15H2/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -3.63243  SlogP: 2.3173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608496  Sterimol/B1: 3.14378  Sterimol/B2: 3.44119  Sterimol/B3: 4.06289
  Sterimol/B4: 9.32064  Sterimol/L: 15.6038 
 
 Surface and Volume Properties
  Accessible surface: 616.978  Positive charged surface: 404.706  Negative charged surface: 202.509  Volume: 348.125
  Hydrophobic surface: 483.736  Hydrophilic surface: 133.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02245020
NCID-ZINC01589851