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ASINEX-ZINC02440000

 MMsINC code: MMs00271389
Type: Neutral
Formula: C17H26N4O
SMILES:   OCCN1CCN(CC1)Cc1nc2c(n1CCC)cccc2
InChI:   InChI=1/C17H26N4O/c1-2-7-21-16-6-4-3-5-15(16)18-17(21)14-20-10-8-19(9-11-20)12-13-22/h3-6,22H,2,7-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.422 g/mol  logS: -1.77503  SlogP: 2.089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809857  Sterimol/B1: 2.22699  Sterimol/B2: 3.30723  Sterimol/B3: 4.17366
  Sterimol/B4: 9.302  Sterimol/L: 16.0359 
 
 Surface and Volume Properties
  Accessible surface: 580.125  Positive charged surface: 445.994  Negative charged surface: 134.132  Volume: 316.125
  Hydrophobic surface: 482.561  Hydrophilic surface: 97.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00271390
ASINEX-ZINC02440000