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ASINEX-ZINC04520103

 MMsINC code: MMs00347957
Type: Neutral
Formula: C19H22N6O
SMILES:   O=C(N1N=CCC1c1ccccc1)CN1CCN(CC1)c1ncccn1
InChI:   InChI=1/C19H22N6O/c26-18(25-17(7-10-22-25)16-5-2-1-3-6-16)15-23-11-13-24(14-12-23)19-20-8-4-9-21-19/h1-6,8-10,17H,7,11-15H2/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.426 g/mol  logS: -2.9681  SlogP: 1.6535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089061  Sterimol/B1: 2.4364  Sterimol/B2: 3.3243  Sterimol/B3: 4.78988
  Sterimol/B4: 8.24117  Sterimol/L: 16.9449 
 
 Surface and Volume Properties
  Accessible surface: 623.085  Positive charged surface: 480.458  Negative charged surface: 142.627  Volume: 341.75
  Hydrophobic surface: 535.023  Hydrophilic surface: 88.062
 
 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


MMs00347958
ASINEX-ZINC04520103