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ASINEX-ZINC04436470

 MMsINC code: MMs00336028
Type: Ionized
Formula: C19H26N3O3+
SMILES:   O=C1NC(C(C(OC)=O)=C(N1)C[NH+]1CCCC1)c1ccc(cc1C)C
InChI:   InChI=1/C19H25N3O3/c1-12-6-7-14(13(2)10-12)17-16(18(23)25-3)15(20-19(24)21-17)11-22-8-4-5-9-22/h6-7,10,17H,4-5,8-9,11H2,1-3H3,(H2,20,21,24)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.435 g/mol  logS: -3.88392  SlogP: 0.85864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14208  Sterimol/B1: 2.70825  Sterimol/B2: 4.61826  Sterimol/B3: 5.89843
  Sterimol/B4: 6.53182  Sterimol/L: 16.6696 
 
 Surface and Volume Properties
  Accessible surface: 601.24  Positive charged surface: 440.409  Negative charged surface: 160.831  Volume: 344.375
  Hydrophobic surface: 475.594  Hydrophilic surface: 125.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00336027
ASINEX-ZINC04436470