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CHEMBLOCK-ZINC01227931

 MMsINC code: MMs00517690
Type: Neutral
Formula: C21H24N2O3
SMILES:   Oc1ccc2n(c(C)c(c2c1CN(C)C)C(OCC)=O)-c1ccccc1
InChI:   InChI=1/C21H24N2O3/c1-5-26-21(25)19-14(2)23(15-9-7-6-8-10-15)17-11-12-18(24)16(20(17)19)13-22(3)4/h6-12,24H,5,13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -3.92448  SlogP: 4.14922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964725  Sterimol/B1: 2.14969  Sterimol/B2: 2.32682  Sterimol/B3: 4.66204
  Sterimol/B4: 9.61582  Sterimol/L: 15.3122 
 
 Surface and Volume Properties
  Accessible surface: 606.502  Positive charged surface: 406.852  Negative charged surface: 194.512  Volume: 352.75
  Hydrophobic surface: 519.92  Hydrophilic surface: 86.582
 
 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


MMs00517691
CHEMBLOCK-ZINC01227931