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ASINEX-ZINC04498522

MMsINC code: MMs00343564

Type: Ionized
Formula: C23H31N2O2+
SMILES:   O(C(C)C)CCCNC(=O)c1ccc(cc1)C[NH+]1CCc2c(C1)cccc2
InChI:   InChI=1/C23H30N2O2/c1-18(2)27-15-5-13-24-23(26)21-10-8-19(9-11-21)16-25-14-12-20-6-3-4-7-22(20)17-25/h3-4,6-11,18H,5,12-17H2,1-2H3,(H,24,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=58.2956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.513 g/mol  logS: -4.32867  SlogP: 2.90547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315683  Sterimol/B1: 3.39012  Sterimol/B2: 4.12347  Sterimol/B3: 4.68396
  Sterimol/B4: 6.32623  Sterimol/L: 21.4255 
 
 Surface and Volume Properties
  Accessible surface: 721.432  Positive charged surface: 515.415  Negative charged surface: 206.017  Volume: 393.375
  Hydrophobic surface: 615.232  Hydrophilic surface: 106.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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MMs00343563
ASINEX-ZINC04498522