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IBS-ZINC02336975

 MMsINC code: MMs01836152
Type: Neutral
Formula: C19H24N5+
SMILES:   [NH+]1(CCN(CC1)C=1n2ncc(c2N=C(C=1)C)-c1ccccc1)CC
InChI:   InChI=1/C19H23N5/c1-3-22-9-11-23(12-10-22)18-13-15(2)21-19-17(14-20-24(18)19)16-7-5-4-6-8-16/h4-8,13-14H,3,9-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.436 g/mol  logS: -3.93918  SlogP: 1.6749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473465  Sterimol/B1: 2.95041  Sterimol/B2: 3.42401  Sterimol/B3: 3.49241
  Sterimol/B4: 8.24841  Sterimol/L: 17.4347 
 
 Surface and Volume Properties
  Accessible surface: 601.018  Positive charged surface: 438.995  Negative charged surface: 162.023  Volume: 336
  Hydrophobic surface: 530.567  Hydrophilic surface: 70.451
 
 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


MMs01836153
IBS-ZINC02336975