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IBS-ZINC05485727

 MMsINC code: MMs01952966
Type: Ionized
Formula: C23H28N3O+
SMILES:   O=C(C([NH+]1CCN(CC1)c1ccccc1)C)c1c2c([nH]c1C)cc(cc2)C
InChI:   InChI=1/C23H27N3O/c1-16-9-10-20-21(15-16)24-17(2)22(20)23(27)18(3)25-11-13-26(14-12-25)19-7-5-4-6-8-19/h4-10,15,18,24H,11-14H2,1-3H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.497 g/mol  logS: -4.8383  SlogP: 2.76104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827253  Sterimol/B1: 2.67873  Sterimol/B2: 4.44107  Sterimol/B3: 4.59657
  Sterimol/B4: 6.69011  Sterimol/L: 20.2283 
 
 Surface and Volume Properties
  Accessible surface: 656.991  Positive charged surface: 426.426  Negative charged surface: 225.642  Volume: 383.75
  Hydrophobic surface: 577.49  Hydrophilic surface: 79.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01952965
IBS-ZINC05485727