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CHEMDIV-ZINC06817814

 MMsINC code: MMs01041347
Type: Neutral
Formula: C20H21N3O3
SMILES:   O(C)c1ccc(cc1)C1N=C(NC(=O)C1)NC(=O)c1ccc(cc1)CC
InChI:   InChI=1/C20H21N3O3/c1-3-13-4-6-15(7-5-13)19(25)23-20-21-17(12-18(24)22-20)14-8-10-16(26-2)11-9-14/h4-11,17H,3,12H2,1-2H3,(H2,21,22,23,24,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -5.0798  SlogP: 2.70007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404924  Sterimol/B1: 2.26469  Sterimol/B2: 4.19828  Sterimol/B3: 4.67002
  Sterimol/B4: 8.22402  Sterimol/L: 17.4753 
 
 Surface and Volume Properties
  Accessible surface: 630.961  Positive charged surface: 411.435  Negative charged surface: 219.526  Volume: 340.375
  Hydrophobic surface: 475.838  Hydrophilic surface: 155.123
 
 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.