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ASINEX-ZINC04537139

 MMsINC code: MMs00349867
Type: Ionized
Formula: C23H28N3O4+
SMILES:   O(CCC)c1cc(ccc1)/C(/O)=C\1/C(N(CC[NH+](C)C)C(=O)C/1=O)c1ccnc
c1
InChI:   InChI=1/C23H27N3O4/c1-4-14-30-18-7-5-6-17(15-18)21(27)19-20(16-8-10-24-11-9-16)26(13-12-25(2)3)23(29)22(19)28/h5-11,15,20,27H,4,12-14H2,1-3H3/p+1/b21-19-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -3.05732  SlogP: 1.5321  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.161738  Sterimol/B1: 2.46064  Sterimol/B2: 5.27132  Sterimol/B3: 5.30206
  Sterimol/B4: 8.55482  Sterimol/L: 17.4155 
 
 Surface and Volume Properties
  Accessible surface: 706.282  Positive charged surface: 530.407  Negative charged surface: 175.875  Volume: 410.375
  Hydrophobic surface: 493.377  Hydrophilic surface: 212.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00349860
ASINEX-ZINC04537139