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CHEMDIV-ZINC06785514

 MMsINC code: MMs01023342
Type: Neutral
Formula: C19H22N4O2
SMILES:   O=C1Nc2cc(ccc2NC1C(CC)C)C(=O)NCc1cccnc1
InChI:   InChI=1/C19H22N4O2/c1-3-12(2)17-19(25)23-16-9-14(6-7-15(16)22-17)18(24)21-11-13-5-4-8-20-10-13/h4-10,12,17,22H,3,11H2,1-2H3,(H,21,24)(H,23,25)/t12-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.411 g/mol  logS: -3.43413  SlogP: 3.0567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707671  Sterimol/B1: 2.37012  Sterimol/B2: 2.70865  Sterimol/B3: 5.17527
  Sterimol/B4: 6.15101  Sterimol/L: 18.0061 
 
 Surface and Volume Properties
  Accessible surface: 595.439  Positive charged surface: 408.312  Negative charged surface: 187.127  Volume: 328.5
  Hydrophobic surface: 414.156  Hydrophilic surface: 181.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.