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CHEMDIV-ZINC02472201

 MMsINC code: MMs00879440
Type: Neutral
Formula: C20H23N5
SMILES:   n12nc(nc1NC(CC2c1ccc(cc1)CC)c1ccc(cc1)C)N
InChI:   InChI=1/C20H23N5/c1-3-14-6-10-16(11-7-14)18-12-17(15-8-4-13(2)5-9-15)22-20-23-19(21)24-25(18)20/h4-11,17-18H,3,12H2,1-2H3,(H3,21,22,23,24)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.439 g/mol  logS: -5.94768  SlogP: 4.06839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151033  Sterimol/B1: 2.40533  Sterimol/B2: 3.92332  Sterimol/B3: 4.42237
  Sterimol/B4: 8.8012  Sterimol/L: 16.5304 
 
 Surface and Volume Properties
  Accessible surface: 604.688  Positive charged surface: 400.295  Negative charged surface: 204.393  Volume: 334.25
  Hydrophobic surface: 436.602  Hydrophilic surface: 168.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.