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ASINEX-ZINC04535658

 MMsINC code: MMs00349361
Type: Ionized
Formula: C19H27N2O4+
SMILES:   O=C1/C(=C(\O)/C)/C(N(CC[NH2+]CCO)C1=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C19H26N2O4/c1-12(2)14-4-6-15(7-5-14)17-16(13(3)23)18(24)19(25)21(17)10-8-20-9-11-22/h4-7,12,17,20,22-23H,8-11H2,1-3H3/p+1/b16-13+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.435 g/mol  logS: -3.14643  SlogP: 0.7456  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108049  Sterimol/B1: 2.3119  Sterimol/B2: 3.79888  Sterimol/B3: 4.4247
  Sterimol/B4: 11.0874  Sterimol/L: 15.9723 
 
 Surface and Volume Properties
  Accessible surface: 646.889  Positive charged surface: 462.154  Negative charged surface: 184.735  Volume: 350.875
  Hydrophobic surface: 425.627  Hydrophilic surface: 221.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs00349355
ASINEX-ZINC04535658