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IBS-ZINC02434655

 MMsINC code: MMs01863087
Type: Ionized
Formula: C23H30N3O+
SMILES:   OC(C[NH+]1CCN(CC1)c1cccc(C)c1C)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C23H29N3O/c1-16-7-6-10-21(17(16)2)26-13-11-25(12-14-26)15-22(27)23-18(3)24-20-9-5-4-8-19(20)23/h4-10,22,24,27H,11-15H2,1-3H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.513 g/mol  logS: -4.13767  SlogP: 2.62716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380595  Sterimol/B1: 2.86292  Sterimol/B2: 3.47478  Sterimol/B3: 4.08083
  Sterimol/B4: 6.88279  Sterimol/L: 19.1305 
 
 Surface and Volume Properties
  Accessible surface: 658.248  Positive charged surface: 446.182  Negative charged surface: 207.728  Volume: 386.625
  Hydrophobic surface: 580.096  Hydrophilic surface: 78.152
 
 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:


MMs01863086
IBS-ZINC02434655