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IBS-ZINC04869503

 MMsINC code: MMs01902850
Type: Ionized
Formula: C24H32N3O+
SMILES:   OC(C[NH+]1CCN(CC1)c1cccc(C)c1C)c1c2c([nH]c1C)cc(cc2)C
InChI:   InChI=1/C24H31N3O/c1-16-8-9-20-21(14-16)25-19(4)24(20)23(28)15-26-10-12-27(13-11-26)22-7-5-6-17(2)18(22)3/h5-9,14,23,25,28H,10-13,15H2,1-4H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.54 g/mol  logS: -4.61159  SlogP: 2.93558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411569  Sterimol/B1: 2.4195  Sterimol/B2: 2.85134  Sterimol/B3: 4.46454
  Sterimol/B4: 8.41387  Sterimol/L: 19.9654 
 
 Surface and Volume Properties
  Accessible surface: 687.709  Positive charged surface: 476.185  Negative charged surface: 207.963  Volume: 404
  Hydrophobic surface: 604.658  Hydrophilic surface: 83.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01902849
IBS-ZINC04869503