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CHEMDIV-ZINC04563167

 MMsINC code: MMs00937209
Type: Neutral
Formula: C24H31N3O4
SMILES:   O(C)c1ccc(cc1)C1N(C(=O)CCC1C(=O)NCCN(C)C)c1ccc(OC)cc1
InChI:   InChI=1/C24H31N3O4/c1-26(2)16-15-25-24(29)21-13-14-22(28)27(18-7-11-20(31-4)12-8-18)23(21)17-5-9-19(30-3)10-6-17/h5-12,21,23H,13-16H2,1-4H3,(H,25,29)/t21-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.529 g/mol  logS: -3.40911  SlogP: 2.9614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145655  Sterimol/B1: 4.0604  Sterimol/B2: 5.21178  Sterimol/B3: 6.18617
  Sterimol/B4: 7.8982  Sterimol/L: 18.0594 
 
 Surface and Volume Properties
  Accessible surface: 708.72  Positive charged surface: 576.539  Negative charged surface: 132.181  Volume: 422.25
  Hydrophobic surface: 635.432  Hydrophilic surface: 73.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00937210
CHEMDIV-ZINC04563167