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ASINEX-ZINC00269135

 MMsINC code: MMs00104035
Type: Neutral
Formula: C21H23N3O2
SMILES:   O1CCCC1CNc1nc(nc2c1cccc2)Cc1ccc(OC)cc1
InChI:   InChI=1/C21H23N3O2/c1-25-16-10-8-15(9-11-16)13-20-23-19-7-3-2-6-18(19)21(24-20)22-14-17-5-4-12-26-17/h2-3,6-11,17H,4-5,12-14H2,1H3,(H,22,23,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -4.62229  SlogP: 3.82007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798332  Sterimol/B1: 2.1619  Sterimol/B2: 2.99376  Sterimol/B3: 5.94724
  Sterimol/B4: 9.64777  Sterimol/L: 17.1452 
 
 Surface and Volume Properties
  Accessible surface: 653.035  Positive charged surface: 466.227  Negative charged surface: 180.969  Volume: 350.375
  Hydrophobic surface: 593.857  Hydrophilic surface: 59.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.