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IFLAB-ZINC04247654

 MMsINC code: MMs02028644
Type: Ionized
Formula: C19H28N3O2+
SMILES:   OC(Cn1cc(c2c1cccc2)\C=N\O)C[NH+]1C(CCCC1C)C
InChI:   InChI=1/C19H27N3O2/c1-14-6-5-7-15(2)22(14)13-17(23)12-21-11-16(10-20-24)18-8-3-4-9-19(18)21/h3-4,8-11,14-15,17,23-24H,5-7,12-13H2,1-2H3/p+1/b20-10+/t14-,15-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.452 g/mol  logS: -2.46965  SlogP: 1.9225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981399  Sterimol/B1: 3.27366  Sterimol/B2: 3.74908  Sterimol/B3: 4.13315
  Sterimol/B4: 6.87896  Sterimol/L: 16.3924 
 
 Surface and Volume Properties
  Accessible surface: 604.254  Positive charged surface: 416.726  Negative charged surface: 182.443  Volume: 343.125
  Hydrophobic surface: 440.71  Hydrophilic surface: 163.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02028643
IFLAB-ZINC04247654