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CHEMBRIDGE-ZINC02674794

 MMsINC code: MMs00713094
Type: Neutral
Formula: C20H27N3O2
SMILES:   O(CC(O)CN1CCN(CC1)c1ncccc1)c1ccc(cc1)CC
InChI:   InChI=1/C20H27N3O2/c1-2-17-6-8-19(9-7-17)25-16-18(24)15-22-11-13-23(14-12-22)20-5-3-4-10-21-20/h3-10,18,24H,2,11-16H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -3.04346  SlogP: 2.20587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246134  Sterimol/B1: 3.19545  Sterimol/B2: 3.54646  Sterimol/B3: 3.79049
  Sterimol/B4: 4.39777  Sterimol/L: 22.5189 
 
 Surface and Volume Properties
  Accessible surface: 658.163  Positive charged surface: 484.834  Negative charged surface: 173.329  Volume: 352.625
  Hydrophobic surface: 562.643  Hydrophilic surface: 95.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00713095
CHEMBRIDGE-ZINC02674794