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PUBCHEM-ZINC03738172

 MMsINC code: MMs03065177
Type: Neutral
Formula: C24H31N3O2
SMILES:   O(CCN(CC)CC)c1ccc(cc1OC)C1NCCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C24H31N3O2/c1-4-27(5-2)14-15-29-21-11-10-17(16-22(21)28-3)23-24-19(12-13-25-23)18-8-6-7-9-20(18)26-24/h6-11,16,23,25-26H,4-5,12-15H2,1-3H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -4.17304  SlogP: 4.22767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11298  Sterimol/B1: 2.46218  Sterimol/B2: 4.22232  Sterimol/B3: 5.48346
  Sterimol/B4: 7.86251  Sterimol/L: 19.1315 
 
 Surface and Volume Properties
  Accessible surface: 716.059  Positive charged surface: 532.001  Negative charged surface: 178.816  Volume: 404.875
  Hydrophobic surface: 632.95  Hydrophilic surface: 83.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03065178
PUBCHEM-ZINC03738172