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PUBCHEM-ZINC06792230

 MMsINC code: MMs03860611
Type: Neutral
Formula: C23H25N3O3
SMILES:   O=C1N(C(C(=O)NCCOC)C)C(c2c1cccc2)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C23H25N3O3/c1-15(22(27)24-12-13-29-3)26-21(17-9-4-5-10-18(17)23(26)28)19-14-25(2)20-11-7-6-8-16(19)20/h4-11,14-15,21H,12-13H2,1-3H3,(H,24,27)/t15-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -4.14165  SlogP: 3.3293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134426  Sterimol/B1: 2.33444  Sterimol/B2: 3.57996  Sterimol/B3: 6.3417
  Sterimol/B4: 9.18265  Sterimol/L: 16.3617 
 
 Surface and Volume Properties
  Accessible surface: 666.189  Positive charged surface: 456.582  Negative charged surface: 206.324  Volume: 385.125
  Hydrophobic surface: 586.258  Hydrophilic surface: 79.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.