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CHEMDIV-ZINC05607825

 MMsINC code: MMs00996877
Type: Neutral
Formula: C23H27N3O2
SMILES:   O=C1N(CC(C1)C(=O)Nc1ccc(N2CCC(CC2)C)cc1)c1ccccc1
InChI:   InChI=1/C23H27N3O2/c1-17-11-13-25(14-12-17)20-9-7-19(8-10-20)24-23(28)18-15-22(27)26(16-18)21-5-3-2-4-6-21/h2-10,17-18H,11-16H2,1H3,(H,24,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -4.46143  SlogP: 3.9145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413122  Sterimol/B1: 3.86068  Sterimol/B2: 3.9133  Sterimol/B3: 4.08926
  Sterimol/B4: 6.38133  Sterimol/L: 19.8222 
 
 Surface and Volume Properties
  Accessible surface: 669.022  Positive charged surface: 447.167  Negative charged surface: 221.855  Volume: 377
  Hydrophobic surface: 569.845  Hydrophilic surface: 99.177
 
 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: no related molecules available.