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PUBCHEM-ZINC01849393

 MMsINC code: MMs02825229
Type: Neutral
Formula: C23H29N3O4
SMILES:   O(CC(O)CNC(C)(C)C)c1ccc(cc1)C1=Nc2c(cc(OC)cc2)C(=O)N1C
InChI:   InChI=1/C23H29N3O4/c1-23(2,3)24-13-16(27)14-30-17-8-6-15(7-9-17)21-25-20-11-10-18(29-5)12-19(20)22(28)26(21)4/h6-12,16,24,27H,13-14H2,1-5H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.502 g/mol  logS: -4.50015  SlogP: 2.9869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234364  Sterimol/B1: 2.69688  Sterimol/B2: 3.39233  Sterimol/B3: 4.24961
  Sterimol/B4: 7.35668  Sterimol/L: 23.5867 
 
 Surface and Volume Properties
  Accessible surface: 729.777  Positive charged surface: 510.485  Negative charged surface: 219.293  Volume: 404.875
  Hydrophobic surface: 557.751  Hydrophilic surface: 172.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02825230
PUBCHEM-ZINC01849393