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CHEMBRIDGE-ZINC02082419

 MMsINC code: MMs00701864
Type: Neutral
Formula: C24H27N3O3
SMILES:   O1CCN(CC1)CCCNC(=O)c1cc(nc2c1cccc2)-c1cc(OC)ccc1
InChI:   InChI=1/C24H27N3O3/c1-29-19-7-4-6-18(16-19)23-17-21(20-8-2-3-9-22(20)26-23)24(28)25-10-5-11-27-12-14-30-15-13-27/h2-4,6-9,16-17H,5,10-15H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.446 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: 0.0156082  Sterimol/B1: 2.00105  Sterimol/B2: 3.06319  Sterimol/B3: 3.28451
  Sterimol/B4: 12.2205  Sterimol/L: 19.8945 
 
 Surface and Volume Properties
  Accessible surface: 720.915  Positive charged surface: 515.775  Negative charged surface: 195.418  Volume: 399.5
  Hydrophobic surface: 641.958  Hydrophilic surface: 78.957
 
 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


MMs00701865
CHEMBRIDGE-ZINC02082419