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CHEMDIV-ZINC06868800

 MMsINC code: MMs01049809
Type: Neutral
Formula: C20H21N3O4
SMILES:   O(C)c1ccc(OC)cc1C1N=C(NC(=O)C1)NC(=O)c1ccc(cc1)C
InChI:   InChI=1/C20H21N3O4/c1-12-4-6-13(7-5-12)19(25)23-20-21-16(11-18(24)22-20)15-10-14(26-2)8-9-17(15)27-3/h4-10,16H,11H2,1-3H3,(H2,21,22,23,24,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.405 g/mol  logS: -4.61496  SlogP: 2.45472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530873  Sterimol/B1: 3.52159  Sterimol/B2: 3.88913  Sterimol/B3: 5.57048
  Sterimol/B4: 7.39507  Sterimol/L: 17.7148 
 
 Surface and Volume Properties
  Accessible surface: 643.995  Positive charged surface: 438.433  Negative charged surface: 205.562  Volume: 345.5
  Hydrophobic surface: 506.888  Hydrophilic surface: 137.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.