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IBS-ZINC05347546

 MMsINC code: MMs01942575
Type: Neutral
Formula: C23H29N5O
SMILES:   O(C)c1ccccc1-c1c2n(nc1C)C(N1CCN(CC1)CC(C)=C)=CC(=N2)C
InChI:   InChI=1/C23H29N5O/c1-16(2)15-26-10-12-27(13-11-26)21-14-17(3)24-23-22(18(4)25-28(21)23)19-8-6-7-9-20(19)29-5/h6-9,14H,1,10-13,15H2,2-5H3

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Potential Energy
Epot(MMFF94)=183.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.519 g/mol  logS: -4.51331  SlogP: 3.96522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952184  Sterimol/B1: 2.08388  Sterimol/B2: 4.64511  Sterimol/B3: 4.67501
  Sterimol/B4: 9.30982  Sterimol/L: 18.6473 
 
 Surface and Volume Properties
  Accessible surface: 703.956  Positive charged surface: 510.506  Negative charged surface: 193.451  Volume: 400.875
  Hydrophobic surface: 625.36  Hydrophilic surface: 78.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01942576
IBS-ZINC05347546