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PUBCHEM-ZINC06825072

 MMsINC code: MMs03869424
Type: Neutral
Formula: C23H25N3O3
SMILES:   O=C1N(C(C(=O)NCCOC)C)C(c2c1cccc2)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C23H25N3O3/c1-14-20(18-10-6-7-11-19(18)25-14)21-16-8-4-5-9-17(16)23(28)26(21)15(2)22(27)24-12-13-29-3/h4-11,15,21,25H,12-13H2,1-3H3,(H,24,27)/t15-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -4.56103  SlogP: 3.26812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241044  Sterimol/B1: 2.13545  Sterimol/B2: 4.37768  Sterimol/B3: 6.95486
  Sterimol/B4: 8.20056  Sterimol/L: 16.8167 
 
 Surface and Volume Properties
  Accessible surface: 645.243  Positive charged surface: 444.937  Negative charged surface: 199.471  Volume: 382.75
  Hydrophobic surface: 550.006  Hydrophilic surface: 95.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.