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IBS-ZINC00522617

 MMsINC code: MMs01745502
Type: Neutral
Formula: C20H21N5O
SMILES:   O(C)c1cc(ccc1)C=1Nc2n(ncn2)C(C=1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H21N5O/c1-24(2)16-9-7-14(8-10-16)19-12-18(23-20-21-13-22-25(19)20)15-5-4-6-17(11-15)26-3/h4-13,19H,1-3H3,(H,21,22,23)/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.422 g/mol  logS: -4.50939  SlogP: 3.5042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104283  Sterimol/B1: 2.62779  Sterimol/B2: 3.65608  Sterimol/B3: 4.45357
  Sterimol/B4: 8.71694  Sterimol/L: 17.6676 
 
 Surface and Volume Properties
  Accessible surface: 620.21  Positive charged surface: 451.528  Negative charged surface: 168.682  Volume: 341.25
  Hydrophobic surface: 503.605  Hydrophilic surface: 116.605
 
 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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Ions/Tautomers related molecules: no related molecules available.