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ASINEX-ZINC04454686

 MMsINC code: MMs00338476
Type: Neutral
Formula: C21H28N2O
SMILES:   O=C(NC1CC(NC(C1)(C)C)(C)C)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C21H28N2O/c1-20(2)13-17(14-21(3,4)23-20)22-19(24)12-16-10-7-9-15-8-5-6-11-18(15)16/h5-11,17,23H,12-14H2,1-4H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.468 g/mol  logS: -5.09852  SlogP: 3.80767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097366  Sterimol/B1: 2.53448  Sterimol/B2: 3.37236  Sterimol/B3: 4.96401
  Sterimol/B4: 6.43704  Sterimol/L: 15.8591 
 
 Surface and Volume Properties
  Accessible surface: 600.999  Positive charged surface: 393.507  Negative charged surface: 200.087  Volume: 346.125
  Hydrophobic surface: 489.825  Hydrophilic surface: 111.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00338477
ASINEX-ZINC04454686