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CHEMBRIDGE-ZINC00453968

 MMsINC code: MMs00619872
Type: Ionized
Formula: C20H26NO3+
SMILES:   O(C)c1ccc(cc1)C(C(OC(C[NH+](C)C)C)=O)c1ccccc1
InChI:   InChI=1/C20H25NO3/c1-15(14-21(2)3)24-20(22)19(16-8-6-5-7-9-16)17-10-12-18(23-4)13-11-17/h5-13,15,19H,14H2,1-4H3/p+1/t15-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.432 g/mol  logS: -3.72163  SlogP: 1.9033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146487  Sterimol/B1: 2.14761  Sterimol/B2: 3.24295  Sterimol/B3: 4.9448
  Sterimol/B4: 9.37771  Sterimol/L: 16.4925 
 
 Surface and Volume Properties
  Accessible surface: 585.744  Positive charged surface: 444.529  Negative charged surface: 141.215  Volume: 345.75
  Hydrophobic surface: 497.836  Hydrophilic surface: 87.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00619871
CHEMBRIDGE-ZINC00453968