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IBS-ZINC05047151

 MMsINC code: MMs01917387
Type: Neutral
Formula: C22H25N3O2
SMILES:   O(C)c1ccc(\N=C\2/c3c(N(CN4CC(CCC4)C)C/2=O)cccc3)cc1
InChI:   InChI=1/C22H25N3O2/c1-16-6-5-13-24(14-16)15-25-20-8-4-3-7-19(20)21(22(25)26)23-17-9-11-18(27-2)12-10-17/h3-4,7-12,16H,5-6,13-15H2,1-2H3/b23-21-/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -4.46305  SlogP: 3.852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933582  Sterimol/B1: 2.08086  Sterimol/B2: 3.64822  Sterimol/B3: 3.90856
  Sterimol/B4: 11.6359  Sterimol/L: 15.0523 
 
 Surface and Volume Properties
  Accessible surface: 640.949  Positive charged surface: 459.507  Negative charged surface: 181.442  Volume: 362.375
  Hydrophobic surface: 569.88  Hydrophilic surface: 71.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.