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ASINEX-ZINC05043888

 MMsINC code: MMs00439912
Type: Ionized
Formula: C19H26N3O3+
SMILES:   O=C1N(C(=O)CC1[NH+]1CC(CC(C1)C)C)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C19H25N3O3/c1-12-8-13(2)11-21(10-12)17-9-18(24)22(19(17)25)16-6-4-15(5-7-16)20-14(3)23/h4-7,12-13,17H,8-11H2,1-3H3,(H,20,23)/p+1/t12-,13+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.435 g/mol  logS: -3.13969  SlogP: 0.8377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385644  Sterimol/B1: 2.59897  Sterimol/B2: 3.85116  Sterimol/B3: 4.38183
  Sterimol/B4: 6.21047  Sterimol/L: 19.2481 
 
 Surface and Volume Properties
  Accessible surface: 618.904  Positive charged surface: 414.574  Negative charged surface: 204.33  Volume: 343.125
  Hydrophobic surface: 455.524  Hydrophilic surface: 163.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00439911
ASINEX-ZINC05043888