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IFLAB-ZINC04568873

 MMsINC code: MMs02059497
Type: Ionized
Formula: C23H30N3O3+
SMILES:   O1c2cc(ccc2OC1)C([NH+]1CCN(CC1)C)CNC(=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C23H29N3O3/c1-16-4-5-19(12-17(16)2)23(27)24-14-20(26-10-8-25(3)9-11-26)18-6-7-21-22(13-18)29-15-28-21/h4-7,12-13,20H,8-11,14-15H2,1-3H3,(H,24,27)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -4.12208  SlogP: 1.42904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848401  Sterimol/B1: 2.95533  Sterimol/B2: 4.69999  Sterimol/B3: 4.96474
  Sterimol/B4: 7.24322  Sterimol/L: 18.6621 
 
 Surface and Volume Properties
  Accessible surface: 681.596  Positive charged surface: 514.862  Negative charged surface: 166.734  Volume: 401.75
  Hydrophobic surface: 591.558  Hydrophilic surface: 90.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02059496
IFLAB-ZINC04568873