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IBS-ZINC02218299

 MMsINC code: MMs01806321
Type: Neutral
Formula: C22H27N5O
SMILES:   OCCN1CCN(CC1)C=1n2nc(C)c(c2N=C2C=1CCC2)-c1ccccc1
InChI:   InChI=1/C22H27N5O/c1-16-20(17-6-3-2-4-7-17)21-23-19-9-5-8-18(19)22(27(21)24-16)26-12-10-25(11-13-26)14-15-28/h2-4,6-7,28H,5,8-15H2,1H3

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Potential Energy
Epot(MMFF94)=155.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.492 g/mol  logS: -3.86389  SlogP: 2.90702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755028  Sterimol/B1: 2.00413  Sterimol/B2: 3.42259  Sterimol/B3: 3.69724
  Sterimol/B4: 10.5394  Sterimol/L: 17.9758 
 
 Surface and Volume Properties
  Accessible surface: 662.907  Positive charged surface: 499.377  Negative charged surface: 163.529  Volume: 378.625
  Hydrophobic surface: 581.926  Hydrophilic surface: 80.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01806322
IBS-ZINC02218299