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CHEMDIV-ZINC03045003

 MMsINC code: MMs00907466
Type: Neutral
Formula: C25H29N3O3
SMILES:   O1CCN(CC1)CCCNC(=O)c1cc(nc2c1cccc2)-c1ccc(OCC)cc1
InChI:   InChI=1/C25H29N3O3/c1-2-31-20-10-8-19(9-11-20)24-18-22(21-6-3-4-7-23(21)27-24)25(29)26-12-5-13-28-14-16-30-17-15-28/h3-4,6-11,18H,2,5,12-17H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -5.28346  SlogP: 3.7526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017814  Sterimol/B1: 2.33769  Sterimol/B2: 2.98532  Sterimol/B3: 3.35966
  Sterimol/B4: 14.8992  Sterimol/L: 18.2992 
 
 Surface and Volume Properties
  Accessible surface: 759.381  Positive charged surface: 532.169  Negative charged surface: 215.833  Volume: 419.375
  Hydrophobic surface: 658.887  Hydrophilic surface: 100.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00907467
CHEMDIV-ZINC03045003