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ASINEX-ZINC00998468

 MMsINC code: MMs00227576
Type: Neutral
Formula: C22H27N3O2
SMILES:   O(C)c1cc(ccc1OC)CN1CCN(CC1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H27N3O2/c1-26-21-8-7-17(13-22(21)27-2)15-24-9-11-25(12-10-24)16-18-14-23-20-6-4-3-5-19(18)20/h3-8,13-14,23H,9-12,15-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -3.46162  SlogP: 4.0357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107363  Sterimol/B1: 3.11447  Sterimol/B2: 5.13382  Sterimol/B3: 5.40033
  Sterimol/B4: 5.80775  Sterimol/L: 18.2613 
 
 Surface and Volume Properties
  Accessible surface: 670.981  Positive charged surface: 507.921  Negative charged surface: 158.333  Volume: 374.25
  Hydrophobic surface: 597.082  Hydrophilic surface: 73.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00227577
ASINEX-ZINC00998468