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CHEMDIV-ZINC04144005

 MMsINC code: MMs00929263
Type: Ionized
Formula: C28H34NO3+
SMILES:   O(C)c1ccc(cc1)C1[NH2+]C(C(C)C(O)(Cc2ccccc2)C1C)c1ccc(OC)cc1
InChI:   InChI=1/C28H33NO3/c1-19-26(22-10-14-24(31-3)15-11-22)29-27(23-12-16-25(32-4)17-13-23)20(2)28(19,30)18-21-8-6-5-7-9-21/h5-17,19-20,26-27,29-30H,18H2,1-4H3/p+1/t19-,20-,26-,27+,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.584 g/mol  logS: -5.5524  SlogP: 4.50017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116975  Sterimol/B1: 3.0748  Sterimol/B2: 3.93694  Sterimol/B3: 4.1469
  Sterimol/B4: 12.3135  Sterimol/L: 18.5227 
 
 Surface and Volume Properties
  Accessible surface: 734.715  Positive charged surface: 507.33  Negative charged surface: 227.385  Volume: 454.75
  Hydrophobic surface: 663.264  Hydrophilic surface: 71.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00929262
CHEMDIV-ZINC04144005