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PUBCHEM-ZINC05425059

 MMsINC code: MMs03266329
Type: Neutral
Formula: C18H22N6
SMILES:   [nH]1c2ncnc(N3CCN(CC3)C(Cc3ccccc3)C)c2nc1
InChI:   InChI=1/C18H22N6/c1-14(11-15-5-3-2-4-6-15)23-7-9-24(10-8-23)18-16-17(20-12-19-16)21-13-22-18/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)=142.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.416 g/mol  logS: -3.91392  SlogP: 2.10607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147122  Sterimol/B1: 2.04388  Sterimol/B2: 3.97768  Sterimol/B3: 4.55461
  Sterimol/B4: 8.5529  Sterimol/L: 15.6225 
 
 Surface and Volume Properties
  Accessible surface: 562.45  Positive charged surface: 425.764  Negative charged surface: 136.685  Volume: 317.625
  Hydrophobic surface: 429.813  Hydrophilic surface: 132.637
 
 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


MMs03266330
PUBCHEM-ZINC05425059