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CHEMBLOCK-ZINC04625986

 MMsINC code: MMs00565868
Type: Ionized
Formula: C24H33N4O3+
SMILES:   O1CC[NH+](CC1)CCn1c2c(nc1NCc1cc(OCC)c(OCC)cc1)cccc2
InChI:   InChI=1/C24H32N4O3/c1-3-30-22-10-9-19(17-23(22)31-4-2)18-25-24-26-20-7-5-6-8-21(20)28(24)12-11-27-13-15-29-16-14-27/h5-10,17H,3-4,11-16,18H2,1-2H3,(H,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -4.78485  SlogP: 2.8937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150045  Sterimol/B1: 2.53819  Sterimol/B2: 6.78037  Sterimol/B3: 6.99127
  Sterimol/B4: 7.93923  Sterimol/L: 18.6966 
 
 Surface and Volume Properties
  Accessible surface: 792.045  Positive charged surface: 603.443  Negative charged surface: 188.602  Volume: 436.75
  Hydrophobic surface: 663.789  Hydrophilic surface: 128.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00565867
CHEMBLOCK-ZINC04625986