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CHEMBLOCK-ZINC00062410

 MMsINC code: MMs00492517
Type: Tautomer
Formula: C18H21N3O2
SMILES:   Oc1cc(N(CC)CC)ccc1\C=N/c1ccc(cc1)C(=O)N
InChI:   InChI=1/C18H21N3O2/c1-3-21(4-2)16-10-7-14(17(22)11-16)12-20-15-8-5-13(6-9-15)18(19)23/h5-12,22H,3-4H2,1-2H3,(H2,19,23)/b20-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.385 g/mol  logS: -3.78162  SlogP: 3.0879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205043  Sterimol/B1: 2.02009  Sterimol/B2: 3.37183  Sterimol/B3: 6.13392
  Sterimol/B4: 7.76718  Sterimol/L: 12.7943 
 
 Surface and Volume Properties
  Accessible surface: 555.276  Positive charged surface: 373.854  Negative charged surface: 181.422  Volume: 309.5
  Hydrophobic surface: 315.372  Hydrophilic surface: 239.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00492516
CHEMBLOCK-ZINC00062410