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CHEMDIV-ZINC02105782

 MMsINC code: MMs00870723
Type: Ionized
Formula: C27H34N3O2+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)CC(C)C
InChI:   InChI=1/C27H33N3O2/c1-20(2)18-21-8-10-22(11-9-21)26-19-24(23-6-3-4-7-25(23)29-26)27(31)28-12-5-13-30-14-16-32-17-15-30/h3-4,6-11,19-20H,5,12-18H2,1-2H3,(H,28,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.588 g/mol  logS: -6.90106  SlogP: 3.13527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273708  Sterimol/B1: 2.39477  Sterimol/B2: 3.08206  Sterimol/B3: 4.4464
  Sterimol/B4: 12.1145  Sterimol/L: 20.5613 
 
 Surface and Volume Properties
  Accessible surface: 797.873  Positive charged surface: 572.647  Negative charged surface: 217.15  Volume: 454.125
  Hydrophobic surface: 663.849  Hydrophilic surface: 134.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00870722
CHEMDIV-ZINC02105782