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ASINEX-ZINC04893409

 MMsINC code: MMs00396816
Type: Neutral
Formula: C22H23N3O2
SMILES:   O=C1N(c2ccc(cc2C)C)C(=O)C2N3N(CCC3)C(C12)c1ccccc1
InChI:   InChI=1/C22H23N3O2/c1-14-9-10-17(15(2)13-14)25-21(26)18-19(16-7-4-3-5-8-16)23-11-6-12-24(23)20(18)22(25)27/h3-5,7-10,13,18-20H,6,11-12H2,1-2H3/t18-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -4.10917  SlogP: 2.93454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111756  Sterimol/B1: 4.00353  Sterimol/B2: 4.13592  Sterimol/B3: 5.31198
  Sterimol/B4: 5.71526  Sterimol/L: 15.6559 
 
 Surface and Volume Properties
  Accessible surface: 587.954  Positive charged surface: 355.722  Negative charged surface: 232.232  Volume: 351
  Hydrophobic surface: 513.59  Hydrophilic surface: 74.364
 
 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.