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PUBCHEM-ZINC06757607

 MMsINC code: MMs03853218
Type: Neutral
Formula: C20H25N3O4
SMILES:   Oc1ccc(-n2cccc2)cc1C(=O)NC(C(=O)NC1CCCCC1)CO
InChI:   InChI=1/C20H25N3O4/c24-13-17(20(27)21-14-6-2-1-3-7-14)22-19(26)16-12-15(8-9-18(16)25)23-10-4-5-11-23/h4-5,8-12,14,17,24-25H,1-3,6-7,13H2,(H,21,27)(H,22,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -2.77132  SlogP: 1.7225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529923  Sterimol/B1: 2.43921  Sterimol/B2: 3.86052  Sterimol/B3: 4.52369
  Sterimol/B4: 9.37172  Sterimol/L: 17.2332 
 
 Surface and Volume Properties
  Accessible surface: 655.952  Positive charged surface: 419.636  Negative charged surface: 236.316  Volume: 356.5
  Hydrophobic surface: 472.372  Hydrophilic surface: 183.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.