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CHEMDIV-ZINC02947989

 MMsINC code: MMs00896646
Type: Neutral
Formula: C19H24N4O3
SMILES:   O=C1N=C2N(N(c3c2cccc3)C(C(=O)NCCCOCC)C)C(=C1)C
InChI:   InChI=1/C19H24N4O3/c1-4-26-11-7-10-20-19(25)14(3)23-16-9-6-5-8-15(16)18-21-17(24)12-13(2)22(18)23/h5-6,8-9,12,14H,4,7,10-11H2,1-3H3,(H,20,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.426 g/mol  logS: -3.7573  SlogP: 1.8455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620918  Sterimol/B1: 3.41402  Sterimol/B2: 4.40949  Sterimol/B3: 5.43265
  Sterimol/B4: 6.29938  Sterimol/L: 18.9261 
 
 Surface and Volume Properties
  Accessible surface: 643.763  Positive charged surface: 417.408  Negative charged surface: 226.355  Volume: 343
  Hydrophobic surface: 489.595  Hydrophilic surface: 154.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.