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COMGENEX-ZINC06773688

 MMsINC code: MMs01205632
Type: Neutral
Formula: C24H30N3O3+
SMILES:   o1c(ccc1C[NH+]1CCn2c(ccc2)C1c1cc(OC)ccc1)C(=O)NCC(C)C
InChI:   InChI=1/C24H29N3O3/c1-17(2)15-25-24(28)22-10-9-20(30-22)16-27-13-12-26-11-5-8-21(26)23(27)18-6-4-7-19(14-18)29-3/h4-11,14,17,23H,12-13,15-16H2,1-3H3,(H,25,28)/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -4.23848  SlogP: 3.2919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788386  Sterimol/B1: 2.22423  Sterimol/B2: 6.1981  Sterimol/B3: 6.57376
  Sterimol/B4: 6.78043  Sterimol/L: 18.3931 
 
 Surface and Volume Properties
  Accessible surface: 730.512  Positive charged surface: 518.935  Negative charged surface: 211.577  Volume: 417.5
  Hydrophobic surface: 608.294  Hydrophilic surface: 122.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01205633
COMGENEX-ZINC06773688