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IBS-ZINC06664037

 MMsINC code: MMs01963401
Type: Neutral
Formula: C22H25N3O3
SMILES:   OC(=O)CC(CC(=O)Nc1cc2ncn(c2cc1)CCc1ccccc1)(C)C
InChI:   InChI=1/C22H25N3O3/c1-22(2,14-21(27)28)13-20(26)24-17-8-9-19-18(12-17)23-15-25(19)11-10-16-6-4-3-5-7-16/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,24,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -4.72194  SlogP: 4.37487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195711  Sterimol/B1: 1.969  Sterimol/B2: 4.2057  Sterimol/B3: 4.72297
  Sterimol/B4: 4.90876  Sterimol/L: 22.693 
 
 Surface and Volume Properties
  Accessible surface: 666.632  Positive charged surface: 422.811  Negative charged surface: 243.821  Volume: 372.5
  Hydrophobic surface: 493.763  Hydrophilic surface: 172.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01963402
IBS-ZINC06664037