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CHEMDIV-ZINC04123467

 MMsINC code: MMs00928129
Type: Tautomer
Formula: C21H26N4
SMILES:   [nH]1c2c(cccc2)c(C(N2CCN(CC2)CC)c2ncccc2)c1C
InChI:   InChI=1/C21H26N4/c1-3-24-12-14-25(15-13-24)21(19-10-6-7-11-22-19)20-16(2)23-18-9-5-4-8-17(18)20/h4-11,21,23H,3,12-15H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.467 g/mol  logS: -2.89624  SlogP: 3.69372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191855  Sterimol/B1: 3.19073  Sterimol/B2: 3.63404  Sterimol/B3: 5.49993
  Sterimol/B4: 9.01162  Sterimol/L: 14.9083 
 
 Surface and Volume Properties
  Accessible surface: 587.629  Positive charged surface: 416.87  Negative charged surface: 168.354  Volume: 348.875
  Hydrophobic surface: 538.11  Hydrophilic surface: 49.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:


MMs00928128
CHEMDIV-ZINC04123467