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IBS-ZINC02350624

 MMsINC code: MMs01840234
Type: Ionized
Formula: C27H31N4O4+
SMILES:   o1c2ncnc(NCCC[NH+]3CCOCC3)c2c(c1-c1ccc(OC)cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C27H30N4O4/c1-32-21-8-4-19(5-9-21)23-24-26(28-12-3-13-31-14-16-34-17-15-31)29-18-30-27(24)35-25(23)20-6-10-22(33-2)11-7-20/h4-11,18H,3,12-17H2,1-2H3,(H,28,29,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.569 g/mol  logS: -7.89436  SlogP: 3.2911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036983  Sterimol/B1: 2.49108  Sterimol/B2: 3.074  Sterimol/B3: 4.30981
  Sterimol/B4: 12.3584  Sterimol/L: 21.6857 
 
 Surface and Volume Properties
  Accessible surface: 810.982  Positive charged surface: 653.128  Negative charged surface: 153.421  Volume: 466.125
  Hydrophobic surface: 658.242  Hydrophilic surface: 152.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Parent related molecule:


MMs01840233
IBS-ZINC02350624