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ASINEX-ZINC04862845

 MMsINC code: MMs00389436
Type: Neutral
Formula: C21H21N3O2
SMILES:   O=C1N(C(=O)C2N3N(CCC3)C(C12)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C21H21N3O2/c1-14-8-10-16(11-9-14)24-20(25)17-18(15-6-3-2-4-7-15)22-12-5-13-23(22)19(17)21(24)26/h2-4,6-11,17-19H,5,12-13H2,1H3/t17-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -3.9487  SlogP: 2.62612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773576  Sterimol/B1: 3.57873  Sterimol/B2: 4.10772  Sterimol/B3: 5.46377
  Sterimol/B4: 6.31296  Sterimol/L: 14.9845 
 
 Surface and Volume Properties
  Accessible surface: 590.954  Positive charged surface: 365.406  Negative charged surface: 225.549  Volume: 335.875
  Hydrophobic surface: 530.11  Hydrophilic surface: 60.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.