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ASINEX-ZINC01265685

 MMsINC code: MMs00234171
Type: Neutral
Formula: C20H26N2O
SMILES:   O=C(NC1CC(NC(C1)(C)C)(C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C20H26N2O/c1-19(2)12-15(13-20(3,4)22-19)21-18(23)17-11-7-9-14-8-5-6-10-16(14)17/h5-11,15,22H,12-13H2,1-4H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.441 g/mol  logS: -5.03705  SlogP: 3.8788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936817  Sterimol/B1: 2.15174  Sterimol/B2: 4.58921  Sterimol/B3: 5.02788
  Sterimol/B4: 6.35325  Sterimol/L: 15.7501 
 
 Surface and Volume Properties
  Accessible surface: 567.736  Positive charged surface: 359.852  Negative charged surface: 197.884  Volume: 326
  Hydrophobic surface: 469.264  Hydrophilic surface: 98.472
 
 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


MMs00234172
ASINEX-ZINC01265685