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ASINEX-ZINC00094195

 MMsINC code: MMs00073788
Type: Neutral
Formula: C20H29N3O
SMILES:   O=C(NC1C2CCN(C1)CC2)NC(C)(C)c1cc(ccc1)C(C)=C
InChI:   InChI=1/C20H29N3O/c1-14(2)16-6-5-7-17(12-16)20(3,4)22-19(24)21-18-13-23-10-8-15(18)9-11-23/h5-7,12,15,18H,1,8-11,13H2,2-4H3,(H2,21,22,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.472 g/mol  logS: -4.12918  SlogP: 3.6597  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.074175  Sterimol/B1: 2.79572  Sterimol/B2: 2.95829  Sterimol/B3: 4.77267
  Sterimol/B4: 7.77035  Sterimol/L: 16.3125 
 
 Surface and Volume Properties
  Accessible surface: 616.839  Positive charged surface: 444.74  Negative charged surface: 172.099  Volume: 345
  Hydrophobic surface: 515.983  Hydrophilic surface: 100.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00073789
ASINEX-ZINC00094195