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NCID-ZINC01673807

 MMsINC code: MMs02309605
Type: Neutral
Formula: C23H30N2O4
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CC(N)C(=O)NC(CC(C)C)C(OC)=O
InChI:   InChI=1/C23H30N2O4/c1-16(2)13-21(23(27)28-3)25-22(26)20(24)14-17-9-11-19(12-10-17)29-15-18-7-5-4-6-8-18/h4-12,16,20-21H,13-15,24H2,1-3H3,(H,25,26)/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.503 g/mol  logS: -5.06971  SlogP: 3.10567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473197  Sterimol/B1: 2.86006  Sterimol/B2: 3.8706  Sterimol/B3: 4.77422
  Sterimol/B4: 7.99044  Sterimol/L: 21.9005 
 
 Surface and Volume Properties
  Accessible surface: 742.011  Positive charged surface: 497.092  Negative charged surface: 244.918  Volume: 404.25
  Hydrophobic surface: 589.666  Hydrophilic surface: 152.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02309606
NCID-ZINC01673807