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COMGENEX-ZINC06774000

 MMsINC code: MMs01205988
Type: Ionized
Formula: C24H26N3O4+
SMILES:   o1c(ccc1C[NH+]1CCn2c(ccc2)C1c1cc2OCCOc2cc1)C(=O)NC1CC1
InChI:   InChI=1/C24H25N3O4/c28-24(25-17-4-5-17)21-8-6-18(31-21)15-27-11-10-26-9-1-2-19(26)23(27)16-3-7-20-22(14-16)30-13-12-29-20/h1-3,6-9,14,17,23H,4-5,10-13,15H2,(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)=55.7669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.489 g/mol  logS: -4.25933  SlogP: 2.5609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823364  Sterimol/B1: 2.33367  Sterimol/B2: 3.42485  Sterimol/B3: 4.53812
  Sterimol/B4: 10.1918  Sterimol/L: 18.625 
 
 Surface and Volume Properties
  Accessible surface: 720.315  Positive charged surface: 495.042  Negative charged surface: 225.273  Volume: 405.375
  Hydrophobic surface: 572.891  Hydrophilic surface: 147.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01205987
COMGENEX-ZINC06774000