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CHEMDIV-ZINC06817983

 MMsINC code: MMs01041512
Type: Neutral
Formula: C21H23N3O4
SMILES:   O(C)c1c(cccc1OC)C1N=C(NC(=O)C1)NC(=O)c1ccc(cc1)CC
InChI:   InChI=1/C21H23N3O4/c1-4-13-8-10-14(11-9-13)20(26)24-21-22-16(12-18(25)23-21)15-6-5-7-17(27-2)19(15)28-3/h5-11,16H,4,12H2,1-3H3,(H2,22,23,24,25,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -5.13018  SlogP: 2.70867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541945  Sterimol/B1: 3.30632  Sterimol/B2: 3.81178  Sterimol/B3: 4.79995
  Sterimol/B4: 7.49593  Sterimol/L: 20.0148 
 
 Surface and Volume Properties
  Accessible surface: 664.356  Positive charged surface: 458.227  Negative charged surface: 206.129  Volume: 365.375
  Hydrophobic surface: 509.561  Hydrophilic surface: 154.795
 
 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.