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ASINEX-ZINC01357721

 MMsINC code: MMs00244915
Type: Neutral
Formula: C18H22N4O
SMILES:   O=C(Nc1cc(ccc1)CC)C1CCCN(C1)c1ncccn1
InChI:   InChI=1/C18H22N4O/c1-2-14-6-3-8-16(12-14)21-17(23)15-7-4-11-22(13-15)18-19-9-5-10-20-18/h3,5-6,8-10,12,15H,2,4,7,11,13H2,1H3,(H,21,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.401 g/mol  logS: -4.11132  SlogP: 2.89407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302577  Sterimol/B1: 2.24412  Sterimol/B2: 3.54868  Sterimol/B3: 3.67437
  Sterimol/B4: 7.27005  Sterimol/L: 16.3144 
 
 Surface and Volume Properties
  Accessible surface: 584.078  Positive charged surface: 435.849  Negative charged surface: 148.229  Volume: 312.875
  Hydrophobic surface: 500.831  Hydrophilic surface: 83.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.