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CHEMDIV-ZINC06817917

 MMsINC code: MMs01041446
Type: Neutral
Formula: C21H23N3O3
SMILES:   O(CCCC(=O)NC=1NC(=O)CC(N=1)c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C21H23N3O3/c1-15-9-11-16(12-10-15)18-14-20(26)24-21(22-18)23-19(25)8-5-13-27-17-6-3-2-4-7-17/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3,(H2,22,23,24,25,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -4.67471  SlogP: 2.98292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230829  Sterimol/B1: 2.11783  Sterimol/B2: 2.76718  Sterimol/B3: 3.71533
  Sterimol/B4: 10.5251  Sterimol/L: 18.9104 
 
 Surface and Volume Properties
  Accessible surface: 683.091  Positive charged surface: 433.199  Negative charged surface: 249.893  Volume: 356.75
  Hydrophobic surface: 547.34  Hydrophilic surface: 135.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.