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PUBCHEM-ZINC01852418

 MMsINC code: MMs02826388
Type: Ionized
Formula: C21H24ClN2O3+
SMILES:   Clc1cc2C3[NH+](CCc4cc(OC)c(OC)cc34)C(CC)C(=O)Nc2cc1
InChI:   InChI=1/C21H23ClN2O3/c1-4-17-21(25)23-16-6-5-13(22)10-15(16)20-14-11-19(27-3)18(26-2)9-12(14)7-8-24(17)20/h5-6,9-11,17,20H,4,7-8H2,1-3H3,(H,23,25)/p+1/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.887 g/mol  logS: -4.89867  SlogP: 2.71377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1641  Sterimol/B1: 3.77606  Sterimol/B2: 4.4785  Sterimol/B3: 5.56142
  Sterimol/B4: 6.89307  Sterimol/L: 14.7571 
 
 Surface and Volume Properties
  Accessible surface: 615.035  Positive charged surface: 419.106  Negative charged surface: 195.929  Volume: 367
  Hydrophobic surface: 518.43  Hydrophilic surface: 96.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02826387
PUBCHEM-ZINC01852418