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IBS-ZINC02114767

 MMsINC code: MMs01788464
Type: Ionized
Formula: C28H36NO2+
SMILES:   O(C(C)C)c1ccc(cc1)C(CC[NH2+]C(C)c1ccc(OC)cc1)c1ccc(cc1)C
InChI:   InChI=1/C28H35NO2/c1-20(2)31-27-16-12-25(13-17-27)28(24-8-6-21(3)7-9-24)18-19-29-22(4)23-10-14-26(30-5)15-11-23/h6-17,20,22,28-29H,18-19H2,1-5H3/p+1/t22-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.601 g/mol  logS: -6.3309  SlogP: 5.73292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580674  Sterimol/B1: 2.17493  Sterimol/B2: 3.14237  Sterimol/B3: 4.99226
  Sterimol/B4: 12.5911  Sterimol/L: 21.4383 
 
 Surface and Volume Properties
  Accessible surface: 822.128  Positive charged surface: 568.099  Negative charged surface: 254.029  Volume: 461.5
  Hydrophobic surface: 730.924  Hydrophilic surface: 91.204
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01788463
IBS-ZINC02114767