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ENAMINE-ZINC06657921

 MMsINC code: MMs01695131
Type: Neutral
Formula: C20H24N4O2
SMILES:   OC(C)c1c(C)c([nH]c1C)C(=O)NC(C)c1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C20H24N4O2/c1-12-18(15(4)25)14(3)22-19(12)20(26)23-13(2)16-5-7-17(8-6-16)24-10-9-21-11-24/h5-11,13,15,22,25H,1-4H3,(H,23,26)/t13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.438 g/mol  logS: -3.11644  SlogP: 3.55254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520336  Sterimol/B1: 2.75525  Sterimol/B2: 3.19558  Sterimol/B3: 4.58125
  Sterimol/B4: 7.04155  Sterimol/L: 18.4354 
 
 Surface and Volume Properties
  Accessible surface: 633.963  Positive charged surface: 406.047  Negative charged surface: 227.916  Volume: 349.5
  Hydrophobic surface: 459.065  Hydrophilic surface: 174.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.