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CHEMBRIDGE-ZINC04247845

 MMsINC code: MMs00766560
Type: Ionized
Formula: C24H33N2O3+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1ccc(cc1C)C)c1ccc(cc1)C(=O)CC
InChI:   InChI=1/C24H32N2O3/c1-4-24(28)20-6-8-22(9-7-20)29-17-21(27)16-25-11-13-26(14-12-25)23-10-5-18(2)15-19(23)3/h5-10,15,21,27H,4,11-14,16-17H2,1-3H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.539 g/mol  logS: -4.12524  SlogP: 2.04094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302973  Sterimol/B1: 3.35178  Sterimol/B2: 3.47691  Sterimol/B3: 4.23858
  Sterimol/B4: 4.44777  Sterimol/L: 24.9389 
 
 Surface and Volume Properties
  Accessible surface: 739.939  Positive charged surface: 525.874  Negative charged surface: 214.065  Volume: 417.625
  Hydrophobic surface: 623.182  Hydrophilic surface: 116.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00766559
CHEMBRIDGE-ZINC04247845