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CHEMDIV-ZINC06796015

 MMsINC code: MMs01025250
Type: Neutral
Formula: C22H25N3O3
SMILES:   O1c2cccnc2N(CC(=O)NC2CCCCCC2)C(=O)C1c1ccccc1
InChI:   InChI=1/C22H25N3O3/c26-19(24-17-11-6-1-2-7-12-17)15-25-21-18(13-8-14-23-21)28-20(22(25)27)16-9-4-3-5-10-16/h3-5,8-10,13-14,17,20H,1-2,6-7,11-12,15H2,(H,24,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -4.66015  SlogP: 3.4828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666812  Sterimol/B1: 2.43961  Sterimol/B2: 3.5849  Sterimol/B3: 5.0307
  Sterimol/B4: 7.40361  Sterimol/L: 18.1526 
 
 Surface and Volume Properties
  Accessible surface: 641.859  Positive charged surface: 433.673  Negative charged surface: 208.187  Volume: 365
  Hydrophobic surface: 554.555  Hydrophilic surface: 87.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.