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ASINEX-ZINC04386061

MMsINC code: MMs00330740

Type: Neutral
Formula: C14H21N3O2
SMILES:   OCCN(Cc1nc2c(n1CC)cccc2)CCO
InChI:   InChI=1/C14H21N3O2/c1-2-17-13-6-4-3-5-12(13)15-14(17)11-16(7-9-18)8-10-19/h3-6,18-19H,2,7-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.7362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.341 g/mol  logS: -1.32399  SlogP: 1.3756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127401  Sterimol/B1: 2.32086  Sterimol/B2: 2.53083  Sterimol/B3: 5.12027
  Sterimol/B4: 7.70938  Sterimol/L: 13.7438 
 
 Surface and Volume Properties
  Accessible surface: 498.249  Positive charged surface: 373.986  Negative charged surface: 124.263  Volume: 267.375
  Hydrophobic surface: 371.505  Hydrophilic surface: 126.744
 
 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


MMs00330741
ASINEX-ZINC04386061