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ASINEX-ZINC04924650

 MMsINC code: MMs00404599
Type: Neutral
Formula: C21H27N3O2
SMILES:   OC1(CCN(CC1)CC(=O)Nc1ccc(N(C)C)cc1)c1ccccc1
InChI:   InChI=1/C21H27N3O2/c1-23(2)19-10-8-18(9-11-19)22-20(25)16-24-14-12-21(26,13-15-24)17-6-4-3-5-7-17/h3-11,26H,12-16H2,1-2H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.466 g/mol  logS: -3.53001  SlogP: 2.9862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486289  Sterimol/B1: 2.09927  Sterimol/B2: 3.13599  Sterimol/B3: 4.25637
  Sterimol/B4: 6.90148  Sterimol/L: 19.8722 
 
 Surface and Volume Properties
  Accessible surface: 639.838  Positive charged surface: 472.457  Negative charged surface: 167.381  Volume: 358.625
  Hydrophobic surface: 576.834  Hydrophilic surface: 63.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00404600
ASINEX-ZINC04924650