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ASINEX-ZINC04859914

 MMsINC code: MMs00386974
Type: Neutral
Formula: C20H27N5O2
SMILES:   O=C1NC(=Nc2c1cccc2)CN1CCN(CC1)C(=O)NC1CCCCC1
InChI:   InChI=1/C20H27N5O2/c26-19-16-8-4-5-9-17(16)22-18(23-19)14-24-10-12-25(13-11-24)20(27)21-15-6-2-1-3-7-15/h4-5,8-9,15H,1-3,6-7,10-14H2,(H,21,27)(H,22,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.469 g/mol  logS: -3.61712  SlogP: 2.1199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532198  Sterimol/B1: 2.54686  Sterimol/B2: 3.39726  Sterimol/B3: 4.16556
  Sterimol/B4: 8.3739  Sterimol/L: 18.4929 
 
 Surface and Volume Properties
  Accessible surface: 646.731  Positive charged surface: 477.367  Negative charged surface: 169.364  Volume: 360.25
  Hydrophobic surface: 531.6  Hydrophilic surface: 115.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00386975
ASINEX-ZINC04859914