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PUBCHEM-ZINC05425061

 MMsINC code: MMs03266331
Type: Neutral
Formula: C18H22N6
SMILES:   [nH]1c2nc(ncc2nc1)N1CCN(CC1)C(Cc1ccccc1)C
InChI:   InChI=1/C18H22N6/c1-14(11-15-5-3-2-4-6-15)23-7-9-24(10-8-23)18-19-12-16-17(22-18)21-13-20-16/h2-6,12-14H,7-11H2,1H3,(H,19,20,21,22)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.416 g/mol  logS: -4.2044  SlogP: 2.10607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355009  Sterimol/B1: 2.18751  Sterimol/B2: 3.37012  Sterimol/B3: 3.41807
  Sterimol/B4: 5.97542  Sterimol/L: 19.509 
 
 Surface and Volume Properties
  Accessible surface: 582.685  Positive charged surface: 445.29  Negative charged surface: 137.395  Volume: 317.875
  Hydrophobic surface: 476.69  Hydrophilic surface: 105.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03266332
PUBCHEM-ZINC05425061