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IBS-ZINC02357369

 MMsINC code: MMs01842190
Type: Neutral
Formula: C22H25N3O2
SMILES:   O(C)c1cc2c(nc(nc2N2CC(CCC2)C)-c2ccccc2)cc1OC
InChI:   InChI=1/C22H25N3O2/c1-15-8-7-11-25(14-15)22-17-12-19(26-2)20(27-3)13-18(17)23-21(24-22)16-9-5-4-6-10-16/h4-6,9-10,12-13,15H,7-8,11,14H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -6.11543  SlogP: 4.5503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104637  Sterimol/B1: 2.41716  Sterimol/B2: 6.08789  Sterimol/B3: 6.22899
  Sterimol/B4: 8.51454  Sterimol/L: 13.9915 
 
 Surface and Volume Properties
  Accessible surface: 646.668  Positive charged surface: 473.674  Negative charged surface: 163.065  Volume: 365.125
  Hydrophobic surface: 576.144  Hydrophilic surface: 70.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.