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CHEMBLOCK-ZINC04707958

 MMsINC code: MMs00571241
Type: Ionized
Formula: C19H28N3O4+
SMILES:   Oc1ccc2n(CCNC(=O)C)c(C)c(c2c1C[NH+](C)C)C(OCC)=O
InChI:   InChI=1/C19H27N3O4/c1-6-26-19(25)17-12(2)22(10-9-20-13(3)23)15-7-8-16(24)14(18(15)17)11-21(4)5/h7-8,24H,6,9-11H2,1-5H3,(H,20,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.5372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.45 g/mol  logS: -2.25616  SlogP: 1.14542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066602  Sterimol/B1: 2.38751  Sterimol/B2: 2.76443  Sterimol/B3: 5.20632
  Sterimol/B4: 9.48247  Sterimol/L: 16.6924 
 
 Surface and Volume Properties
  Accessible surface: 626.264  Positive charged surface: 474.142  Negative charged surface: 149.248  Volume: 364.25
  Hydrophobic surface: 457.146  Hydrophilic surface: 169.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00571240
CHEMBLOCK-ZINC04707958