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ASINEX-ZINC01352729

 MMsINC code: MMs00243277
Type: Neutral
Formula: C21H23N3O3
SMILES:   O=C1Nc2cc(ccc2C=C1CN(CCO)C(=O)NCc1ccccc1)C
InChI:   InChI=1/C21H23N3O3/c1-15-7-8-17-12-18(20(26)23-19(17)11-15)14-24(9-10-25)21(27)22-13-16-5-3-2-4-6-16/h2-8,11-12,25H,9-10,13-14H2,1H3,(H,22,27)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -4.17186  SlogP: 2.80102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845495  Sterimol/B1: 2.73656  Sterimol/B2: 3.24044  Sterimol/B3: 4.67423
  Sterimol/B4: 7.4887  Sterimol/L: 18.3839 
 
 Surface and Volume Properties
  Accessible surface: 644.816  Positive charged surface: 426.609  Negative charged surface: 218.206  Volume: 359.5
  Hydrophobic surface: 519.031  Hydrophilic surface: 125.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.