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PUBCHEM-ZINC03678768

 MMsINC code: MMs03040229
Type: Neutral
Formula: C22H24N2O3
SMILES:   O(CCC)c1ccc(cc1)C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C22H24N2O3/c1-3-12-27-15-10-8-14(9-11-15)20-21-17(13-19(24-20)22(25)26-2)16-6-4-5-7-18(16)23-21/h4-11,19-20,23-24H,3,12-13H2,1-2H3/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -4.5075  SlogP: 3.82887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845677  Sterimol/B1: 3.00607  Sterimol/B2: 4.98929  Sterimol/B3: 5.03301
  Sterimol/B4: 8.01551  Sterimol/L: 17.8244 
 
 Surface and Volume Properties
  Accessible surface: 653.876  Positive charged surface: 439.183  Negative charged surface: 209.775  Volume: 359.375
  Hydrophobic surface: 554.905  Hydrophilic surface: 98.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03040230
PUBCHEM-ZINC03678768