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ASINEX-ZINC00717086

 MMsINC code: MMs00153021
Type: Ionized
Formula: C22H25N2O3+
SMILES:   O=C1/C(=C(\O)/c2ccccc2)/C(N(CCC[NH+](C)C)C1=O)c1ccccc1
InChI:   InChI=1/C22H24N2O3/c1-23(2)14-9-15-24-19(16-10-5-3-6-11-16)18(21(26)22(24)27)20(25)17-12-7-4-8-13-17/h3-8,10-13,19,25H,9,14-15H2,1-2H3/p+1/b20-18+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.453 g/mol  logS: -3.93787  SlogP: 1.7384  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109247  Sterimol/B1: 2.90746  Sterimol/B2: 3.94982  Sterimol/B3: 4.8292
  Sterimol/B4: 9.99827  Sterimol/L: 17.0927 
 
 Surface and Volume Properties
  Accessible surface: 661.617  Positive charged surface: 449.838  Negative charged surface: 211.779  Volume: 374.25
  Hydrophobic surface: 502.318  Hydrophilic surface: 159.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00153015
ASINEX-ZINC00717086