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CHEMDIV-ZINC06917631

 MMsINC code: MMs01061925
Type: Neutral
Formula: C20H26N6O
SMILES:   O=C(NCCN(Cc1ccccc1)C)CCC=1C(=Nn2c(nnc2)C=1C)C
InChI:   InChI=1/C20H26N6O/c1-15-18(16(2)24-26-14-22-23-20(15)26)9-10-19(27)21-11-12-25(3)13-17-7-5-4-6-8-17/h4-8,14H,9-13H2,1-3H3,(H,21,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.469 g/mol  logS: -2.51157  SlogP: 2.584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289824  Sterimol/B1: 2.22595  Sterimol/B2: 2.92128  Sterimol/B3: 4.02041
  Sterimol/B4: 7.29737  Sterimol/L: 21.8168 
 
 Surface and Volume Properties
  Accessible surface: 672.674  Positive charged surface: 453.485  Negative charged surface: 219.189  Volume: 366.75
  Hydrophobic surface: 548.58  Hydrophilic surface: 124.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs01061926
CHEMDIV-ZINC06917631