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MAYBRIDGE-ZINC04343764

 MMsINC code: MMs02169516
Type: Ionized
Formula: C25H36N4O+2
SMILES:   O=C(N1CC[NH+](CC1)Cc1ccccc1)C(N1CC[NH+](CC1)Cc1ccccc1)C
InChI:   InChI=1/C25H34N4O/c1-22(28-16-12-26(13-17-28)20-23-8-4-2-5-9-23)25(30)29-18-14-27(15-19-29)21-24-10-6-3-7-11-24/h2-11,22H,12-21H2,1H3/p+2/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.59 g/mol  logS: -3.4627  SlogP: 0.2357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772563  Sterimol/B1: 2.32596  Sterimol/B2: 3.16121  Sterimol/B3: 5.59387
  Sterimol/B4: 9.02266  Sterimol/L: 20.3182 
 
 Surface and Volume Properties
  Accessible surface: 750.438  Positive charged surface: 551.617  Negative charged surface: 198.821  Volume: 440.75
  Hydrophobic surface: 669.685  Hydrophilic surface: 80.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs02169515
MAYBRIDGE-ZINC04343764