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ASINEX-ZINC04870143

 MMsINC code: MMs00390341
Type: Ionized
Formula: C23H27N2O4+
SMILES:   O(C)c1cc(C)c(cc1)C(=O)C1C(N(CC[NH+](C)C)C(=O)C1=O)c1ccccc1
InChI:   InChI=1/C23H26N2O4/c1-15-14-17(29-4)10-11-18(15)21(26)19-20(16-8-6-5-7-9-16)25(13-12-24(2)3)23(28)22(19)27/h5-11,14,19-20H,12-13H2,1-4H3/p+1/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.479 g/mol  logS: -4.15874  SlogP: 1.19512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199962  Sterimol/B1: 2.59495  Sterimol/B2: 5.21088  Sterimol/B3: 5.78603
  Sterimol/B4: 7.02849  Sterimol/L: 17.1378 
 
 Surface and Volume Properties
  Accessible surface: 646.036  Positive charged surface: 472.162  Negative charged surface: 173.874  Volume: 397
  Hydrophobic surface: 482.555  Hydrophilic surface: 163.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00390333
ASINEX-ZINC04870143