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ASINEX-ZINC05017539

 MMsINC code: MMs00436624
Type: Ionized
Formula: C19H26N3O3+
SMILES:   O=C1NC(C(C(OC)=O)=C(N1)C[NH+]1CCCCC1)c1ccccc1C
InChI:   InChI=1/C19H25N3O3/c1-13-8-4-5-9-14(13)17-16(18(23)25-2)15(20-19(24)21-17)12-22-10-6-3-7-11-22/h4-5,8-9,17H,3,6-7,10-12H2,1-2H3,(H2,20,21,24)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.435 g/mol  logS: -3.61177  SlogP: 0.94032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151388  Sterimol/B1: 2.28291  Sterimol/B2: 4.23514  Sterimol/B3: 6.30959
  Sterimol/B4: 6.94263  Sterimol/L: 15.1247 
 
 Surface and Volume Properties
  Accessible surface: 590.596  Positive charged surface: 443.211  Negative charged surface: 147.385  Volume: 343.25
  Hydrophobic surface: 478.325  Hydrophilic surface: 112.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00436623
ASINEX-ZINC05017539