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CHEMBRIDGE-ZINC01135750

 MMsINC code: MMs00668474
Type: Neutral
Formula: C24H31N3O
SMILES:   OC(CN1CCN(CC1)c1ccc(cc1)C)Cn1c2c(cccc2)c(C)c1C
InChI:   InChI=1/C24H31N3O/c1-18-8-10-21(11-9-18)26-14-12-25(13-15-26)16-22(28)17-27-20(3)19(2)23-6-4-5-7-24(23)27/h4-11,22,28H,12-17H2,1-3H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.532 g/mol  logS: -4.08251  SlogP: 4.01606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861083  Sterimol/B1: 3.07646  Sterimol/B2: 4.1345  Sterimol/B3: 5.71961
  Sterimol/B4: 5.82595  Sterimol/L: 19.339 
 
 Surface and Volume Properties
  Accessible surface: 686.54  Positive charged surface: 462.767  Negative charged surface: 218.444  Volume: 400.25
  Hydrophobic surface: 640.597  Hydrophilic surface: 45.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00668475
CHEMBRIDGE-ZINC01135750