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CHEMDIV-ZINC06870247

 MMsINC code: MMs01049867
Type: Neutral
Formula: C20H21N3O3
SMILES:   O(CC)c1ccc(cc1)C1N=C(NC(=O)C1)NC(=O)c1cc(ccc1)C
InChI:   InChI=1/C20H21N3O3/c1-3-26-16-9-7-14(8-10-16)17-12-18(24)22-20(21-17)23-19(25)15-6-4-5-13(2)11-15/h4-11,17H,3,12H2,1-2H3,(H2,21,22,23,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -4.89179  SlogP: 2.83622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417991  Sterimol/B1: 2.36976  Sterimol/B2: 2.559  Sterimol/B3: 4.06563
  Sterimol/B4: 10.6586  Sterimol/L: 17.1688 
 
 Surface and Volume Properties
  Accessible surface: 637.777  Positive charged surface: 401.109  Negative charged surface: 236.668  Volume: 338.5
  Hydrophobic surface: 483.459  Hydrophilic surface: 154.318
 
 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.