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IBS-ZINC05269604

 MMsINC code: MMs01936127
Type: Neutral
Formula: C22H28N5+
SMILES:   [NH+]1(CCN(CC1)C=1n2ncc(c2N=C(C)C=1C)-c1ccccc1)CC(C)=C
InChI:   InChI=1/C22H27N5/c1-16(2)15-25-10-12-26(13-11-25)22-17(3)18(4)24-21-20(14-23-27(21)22)19-8-6-5-7-9-19/h5-9,14H,1,10-13,15H2,2-4H3/p+1

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Potential Energy
Epot(MMFF94)=128.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.501 g/mol  logS: -4.1421  SlogP: 2.6212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417618  Sterimol/B1: 2.7594  Sterimol/B2: 3.28545  Sterimol/B3: 3.61342
  Sterimol/B4: 7.58405  Sterimol/L: 19.6829 
 
 Surface and Volume Properties
  Accessible surface: 658.943  Positive charged surface: 456.623  Negative charged surface: 202.319  Volume: 384.25
  Hydrophobic surface: 582.185  Hydrophilic surface: 76.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01936128
IBS-ZINC05269604