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ASINEX-ZINC00188673

MMsINC code: MMs00088250

Type: Neutral
Formula: C20H21N3O
SMILES:   O=C(Nc1cc2ncn(c2cc1)C1CCCCC1)c1ccccc1
InChI:   InChI=1/C20H21N3O/c24-20(15-7-3-1-4-8-15)22-16-11-12-19-18(13-16)21-14-23(19)17-9-5-2-6-10-17/h1,3-4,7-8,11-14,17H,2,5-6,9-10H2,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=66.9588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.408 g/mol  logS: -5.13972  SlogP: 4.8893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319509  Sterimol/B1: 3.45305  Sterimol/B2: 3.56498  Sterimol/B3: 3.64823
  Sterimol/B4: 4.17062  Sterimol/L: 19.5932 
 
 Surface and Volume Properties
  Accessible surface: 585.137  Positive charged surface: 376.283  Negative charged surface: 208.854  Volume: 322.875
  Hydrophobic surface: 519.819  Hydrophilic surface: 65.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.