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ASINEX-ZINC05043893

 MMsINC code: MMs00439916
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)=58.387 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: 0.0510174  Sterimol/B1: 2.96226  Sterimol/B2: 4.2602  Sterimol/B3: 4.47502
  Sterimol/B4: 5.10981  Sterimol/L: 19.2601 
 
 Surface and Volume Properties
  Accessible surface: 615.979  Positive charged surface: 408.85  Negative charged surface: 207.13  Volume: 342.625
  Hydrophobic surface: 455.553  Hydrophilic surface: 160.426
 
 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:


MMs00439915
ASINEX-ZINC05043893