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CHEMDIV-ZINC03037538

 MMsINC code: MMs00906367
Type: Neutral
Formula: C24H27N3O3
SMILES:   O1CCN(CC1)CCCNC(=O)c1cc(nc2c1cccc2)-c1ccc(OC)cc1
InChI:   InChI=1/C24H27N3O3/c1-29-19-9-7-18(8-10-19)23-17-21(20-5-2-3-6-22(20)26-23)24(28)25-11-4-12-27-13-15-30-16-14-27/h2-3,5-10,17H,4,11-16H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -4.95625  SlogP: 3.3625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176192  Sterimol/B1: 2.50068  Sterimol/B2: 2.97446  Sterimol/B3: 3.37188
  Sterimol/B4: 13.861  Sterimol/L: 18.0668 
 
 Surface and Volume Properties
  Accessible surface: 724.875  Positive charged surface: 513.86  Negative charged surface: 199.943  Volume: 401.25
  Hydrophobic surface: 644.086  Hydrophilic surface: 80.789
 
 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


MMs00906368
CHEMDIV-ZINC03037538