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CHEMDIV-ZINC06796286

 MMsINC code: MMs01025330
Type: Neutral
Formula: C22H25N3O3
SMILES:   O1c2cccnc2N(CC(=O)NC2CCC(CC2)C)C(=O)C1c1ccccc1
InChI:   InChI=1/C22H25N3O3/c1-15-9-11-17(12-10-15)24-19(26)14-25-21-18(8-5-13-23-21)28-20(22(25)27)16-6-3-2-4-7-16/h2-8,13,15,17,20H,9-12,14H2,1H3,(H,24,26)/t15-,17+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -4.66015  SlogP: 3.3387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854425  Sterimol/B1: 2.2266  Sterimol/B2: 5.0251  Sterimol/B3: 5.47219
  Sterimol/B4: 5.47648  Sterimol/L: 17.165 
 
 Surface and Volume Properties
  Accessible surface: 642.405  Positive charged surface: 431.407  Negative charged surface: 210.999  Volume: 366.25
  Hydrophobic surface: 540.966  Hydrophilic surface: 101.439
 
 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.