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ASINEX-ZINC02273485

MMsINC code: MMs00267147

Type: Ionized
Formula: C20H33N2O3+
SMILES:   O(C)c1cc(ccc1OC)CN(C(=O)CC)C1CC([NH+](CC1C)C)C
InChI:   InChI=1/C20H32N2O3/c1-7-20(23)22(17-10-15(3)21(4)12-14(17)2)13-16-8-9-18(24-5)19(11-16)25-6/h8-9,11,14-15,17H,7,10,12-13H2,1-6H3/p+1/t14-,15+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.1192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.495 g/mol  logS: -2.68977  SlogP: 2.0204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287125  Sterimol/B1: 2.42626  Sterimol/B2: 3.69308  Sterimol/B3: 5.3849
  Sterimol/B4: 10.2449  Sterimol/L: 13.9776 
 
 Surface and Volume Properties
  Accessible surface: 632.166  Positive charged surface: 519.302  Negative charged surface: 112.865  Volume: 377.875
  Hydrophobic surface: 511.337  Hydrophilic surface: 120.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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MMs00267146
ASINEX-ZINC02273485