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CHEMBRIDGE-ZINC00528865

 MMsINC code: MMs00631206
Type: Neutral
Formula: C19H20N4O2
SMILES:   O=C1N=C(NC(C1)C(=O)Nc1ccc(cc1)C)Nc1cc(ccc1)C
InChI:   InChI=1/C19H20N4O2/c1-12-6-8-14(9-7-12)20-18(25)16-11-17(24)23-19(22-16)21-15-5-3-4-13(2)10-15/h3-10,16H,11H2,1-2H3,(H,20,25)(H2,21,22,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -4.8853  SlogP: 2.59854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317065  Sterimol/B1: 3.51084  Sterimol/B2: 3.70797  Sterimol/B3: 4.03414
  Sterimol/B4: 4.71309  Sterimol/L: 19.6238 
 
 Surface and Volume Properties
  Accessible surface: 614.416  Positive charged surface: 373.224  Negative charged surface: 241.192  Volume: 324.5
  Hydrophobic surface: 481.345  Hydrophilic surface: 133.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.