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IBS-ZINC02312696

 MMsINC code: MMs01829880
Type: Tautomer
Formula: C26H25N3
SMILES:   n1c2c(n(CCCC)c1NCc1c3c(cc4c1cccc4)cccc3)cccc2
InChI:   InChI=1/C26H25N3/c1-2-3-16-29-25-15-9-8-14-24(25)28-26(29)27-18-23-21-12-6-4-10-19(21)17-20-11-5-7-13-22(20)23/h4-15,17H,2-3,16,18H2,1H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.507 g/mol  logS: -8.66465  SlogP: 7.2877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212817  Sterimol/B1: 2.20567  Sterimol/B2: 3.07152  Sterimol/B3: 6.49005
  Sterimol/B4: 9.88661  Sterimol/L: 15.9653 
 
 Surface and Volume Properties
  Accessible surface: 690.162  Positive charged surface: 403.953  Negative charged surface: 264.619  Volume: 394.875
  Hydrophobic surface: 631.587  Hydrophilic surface: 58.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01829879
IBS-ZINC02312696