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IBS-ZINC05562267

 MMsINC code: MMs01956166
Type: Neutral
Formula: C18H25N3O
SMILES:   O=C(C(N1CCN(CC1)CC)C)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C18H25N3O/c1-4-20-9-11-21(12-10-20)14(3)18(22)17-13(2)19-16-8-6-5-7-15(16)17/h5-8,14,19H,4,9-12H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.418 g/mol  logS: -2.89212  SlogP: 2.68502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12141  Sterimol/B1: 3.45169  Sterimol/B2: 4.30812  Sterimol/B3: 5.33755
  Sterimol/B4: 6.46102  Sterimol/L: 14.3 
 
 Surface and Volume Properties
  Accessible surface: 539.828  Positive charged surface: 371.319  Negative charged surface: 164.489  Volume: 312.25
  Hydrophobic surface: 444.904  Hydrophilic surface: 94.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01956167
IBS-ZINC05562267