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PUBCHEM-ZINC06026673

 MMsINC code: MMs03501577
Type: Neutral
Formula: C21H26N2O4
SMILES:   O(CC)c1cc(ccc1OCC)C(N1CCCC1C(O)=O)c1cccnc1
InChI:   InChI=1/C21H26N2O4/c1-3-26-18-10-9-15(13-19(18)27-4-2)20(16-7-5-11-22-14-16)23-12-6-8-17(23)21(24)25/h5,7,9-11,13-14,17,20H,3-4,6,8,12H2,1-2H3,(H,24,25)/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -3.06949  SlogP: 3.6129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256992  Sterimol/B1: 2.97048  Sterimol/B2: 4.36669  Sterimol/B3: 6.05441
  Sterimol/B4: 7.90149  Sterimol/L: 15.298 
 
 Surface and Volume Properties
  Accessible surface: 646.291  Positive charged surface: 480.334  Negative charged surface: 165.956  Volume: 364.375
  Hydrophobic surface: 507.44  Hydrophilic surface: 138.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: no related molecules available.