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ASINEX-ZINC04993218

 MMsINC code: MMs00425612
Type: Neutral
Formula: C21H24N2O3
SMILES:   O(CCCN1c2c(cc(cc2)C)C(NC(=O)C)C1=O)c1cc(ccc1)C
InChI:   InChI=1/C21H24N2O3/c1-14-6-4-7-17(12-14)26-11-5-10-23-19-9-8-15(2)13-18(19)20(21(23)25)22-16(3)24/h4,6-9,12-13,20H,5,10-11H2,1-3H3,(H,22,24)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -4.77764  SlogP: 3.39184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519129  Sterimol/B1: 2.4837  Sterimol/B2: 5.71554  Sterimol/B3: 6.07597
  Sterimol/B4: 6.24972  Sterimol/L: 18.9885 
 
 Surface and Volume Properties
  Accessible surface: 667.795  Positive charged surface: 415.098  Negative charged surface: 252.697  Volume: 355.125
  Hydrophobic surface: 582.426  Hydrophilic surface: 85.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.