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IBS-ZINC05031988

 MMsINC code: MMs01916207
Type: Neutral
Formula: C22H25N3O
SMILES:   o1c(nnc1CN1CCC(CC1)Cc1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C22H25N3O/c1-17-7-9-20(10-8-17)22-24-23-21(26-22)16-25-13-11-19(12-14-25)15-18-5-3-2-4-6-18/h2-10,19H,11-16H2,1H3

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Potential Energy
Epot(MMFF94)=81.1432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.462 g/mol  logS: -6.30063  SlogP: 4.76609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586777  Sterimol/B1: 2.74652  Sterimol/B2: 4.19404  Sterimol/B3: 5.06461
  Sterimol/B4: 6.58964  Sterimol/L: 20.027 
 
 Surface and Volume Properties
  Accessible surface: 649.598  Positive charged surface: 417.663  Negative charged surface: 231.935  Volume: 357.75
  Hydrophobic surface: 582.395  Hydrophilic surface: 67.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01916208
IBS-ZINC05031988