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ASINEX-ZINC04732276

 MMsINC code: MMs00367357
Type: Neutral
Formula: C24H27N3O4
SMILES:   O(CC)c1ccc(N2CC(CC2=O)C(=O)NCCc2c3cc(OC)ccc3[nH]c2)cc1
InChI:   InChI=1/C24H27N3O4/c1-3-31-19-6-4-18(5-7-19)27-15-17(12-23(27)28)24(29)25-11-10-16-14-26-22-9-8-20(30-2)13-21(16)22/h4-9,13-14,17,26H,3,10-12,15H2,1-2H3,(H,25,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -3.98803  SlogP: 3.28697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320379  Sterimol/B1: 3.2783  Sterimol/B2: 4.90182  Sterimol/B3: 5.45645
  Sterimol/B4: 6.28244  Sterimol/L: 23.3488 
 
 Surface and Volume Properties
  Accessible surface: 752.289  Positive charged surface: 516.991  Negative charged surface: 230.886  Volume: 408.625
  Hydrophobic surface: 589.098  Hydrophilic surface: 163.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.