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IFLAB-ZINC04247654

 MMsINC code: MMs02028643
Type: Neutral
Formula: C19H27N3O2
SMILES:   OC(CN1C(CCCC1C)C)Cn1cc(c2c1cccc2)\C=N\O
InChI:   InChI=1/C19H27N3O2/c1-14-6-5-7-15(2)22(14)13-17(23)12-21-11-16(10-20-24)18-8-3-4-9-19(18)21/h3-4,8-11,14-15,17,23-24H,5-7,12-13H2,1-2H3/b20-10+/t14-,15-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.444 g/mol  logS: -2.49404  SlogP: 3.3396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827285  Sterimol/B1: 3.03948  Sterimol/B2: 3.55387  Sterimol/B3: 4.68222
  Sterimol/B4: 6.30677  Sterimol/L: 16.9179 
 
 Surface and Volume Properties
  Accessible surface: 593.297  Positive charged surface: 393.429  Negative charged surface: 194.44  Volume: 336.75
  Hydrophobic surface: 425.736  Hydrophilic surface: 167.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02028644
IFLAB-ZINC04247654