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IBS-ZINC05025674

 MMsINC code: MMs01913925
Type: Neutral
Formula: C18H22N4O2
SMILES:   O(C)c1cc2[nH]c3c(N=CN(CC4N(CCC4)CC)C3=O)c2cc1
InChI:   InChI=1/C18H22N4O2/c1-3-21-8-4-5-12(21)10-22-11-19-16-14-7-6-13(24-2)9-15(14)20-17(16)18(22)23/h6-7,9,11-12,20H,3-5,8,10H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.4 g/mol  logS: -3.25242  SlogP: 2.7764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426253  Sterimol/B1: 2.67297  Sterimol/B2: 2.92992  Sterimol/B3: 4.44001
  Sterimol/B4: 5.64923  Sterimol/L: 18.9278 
 
 Surface and Volume Properties
  Accessible surface: 568.966  Positive charged surface: 419.094  Negative charged surface: 144.451  Volume: 315.5
  Hydrophobic surface: 446  Hydrophilic surface: 122.966
 
 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


MMs01913926
IBS-ZINC05025674