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IBS-ZINC03904794

 MMsINC code: MMs01872367
Type: Ionized
Formula: C22H29N2O+
SMILES:   OC(Cn1c2c(c3c1cccc3)cccc2)C[NH+]1CC(CC(C1)C)C
InChI:   InChI=1/C22H28N2O/c1-16-11-17(2)13-23(12-16)14-18(25)15-24-21-9-5-3-7-19(21)20-8-4-6-10-22(20)24/h3-10,16-18,25H,11-15H2,1-2H3/p+1/t16-,17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.487 g/mol  logS: -4.24412  SlogP: 2.9826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110753  Sterimol/B1: 2.23882  Sterimol/B2: 3.82987  Sterimol/B3: 5.85907
  Sterimol/B4: 8.06991  Sterimol/L: 14.7861 
 
 Surface and Volume Properties
  Accessible surface: 612.439  Positive charged surface: 422.563  Negative charged surface: 180.486  Volume: 362.25
  Hydrophobic surface: 548.153  Hydrophilic surface: 64.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01872366
IBS-ZINC03904794