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PUBCHEM-ZINC05986051

 MMsINC code: MMs03478192
Type: Neutral
Formula: C23H24N6
SMILES:   n1-2c(nc3c1cccc3)C(C#N)/C(=N\CCN1CCN(CC1)C)/c1c-2cccc1
InChI:   InChI=1/C23H24N6/c1-27-12-14-28(15-13-27)11-10-25-22-17-6-2-4-8-20(17)29-21-9-5-3-7-19(21)26-23(29)18(22)16-24/h2-9,18H,10-15H2,1H3/b25-22-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.487 g/mol  logS: -4.13437  SlogP: 2.68278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540309  Sterimol/B1: 3.78125  Sterimol/B2: 5.06189  Sterimol/B3: 5.62775
  Sterimol/B4: 7.4234  Sterimol/L: 18.2474 
 
 Surface and Volume Properties
  Accessible surface: 667.683  Positive charged surface: 444.393  Negative charged surface: 223.29  Volume: 380.25
  Hydrophobic surface: 567.37  Hydrophilic surface: 100.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03478194
PUBCHEM-ZINC05986051


MMs03478193
PUBCHEM-ZINC05986051


MMs03478195
PUBCHEM-ZINC05986051