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VITASM-ZINC04704329

 MMsINC code: MMs03958889
Type: Neutral
Formula: C24H30N2O4
SMILES:   O(C(=O)C(NC(=O)CCC(=O)NC(CCc1ccccc1)C)Cc1ccccc1)C
InChI:   InChI=1/C24H30N2O4/c1-18(13-14-19-9-5-3-6-10-19)25-22(27)15-16-23(28)26-21(24(29)30-2)17-20-11-7-4-8-12-20/h3-12,18,21H,13-17H2,1-2H3,(H,25,27)(H,26,28)/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.514 g/mol  logS: -4.29541  SlogP: 2.80454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806198  Sterimol/B1: 2.16221  Sterimol/B2: 2.62874  Sterimol/B3: 7.07827
  Sterimol/B4: 9.7295  Sterimol/L: 19.8608 
 
 Surface and Volume Properties
  Accessible surface: 775.395  Positive charged surface: 507.658  Negative charged surface: 267.737  Volume: 418.5
  Hydrophobic surface: 657.519  Hydrophilic surface: 117.876
 
 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.