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IBS-ZINC04814834

 MMsINC code: MMs01897792
Type: Neutral
Formula: C18H25N3O
SMILES:   O=C(CN1CCN(CC1)CC)c1c2c(n(C)c1C)cccc2
InChI:   InChI=1/C18H25N3O/c1-4-20-9-11-21(12-10-20)13-17(22)18-14(2)19(3)16-8-6-5-7-15(16)18/h5-8H,4,9-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.418 g/mol  logS: -2.45892  SlogP: 2.66612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403308  Sterimol/B1: 2.29749  Sterimol/B2: 4.26668  Sterimol/B3: 4.58291
  Sterimol/B4: 6.24755  Sterimol/L: 16.6415 
 
 Surface and Volume Properties
  Accessible surface: 564.075  Positive charged surface: 417.872  Negative charged surface: 141.069  Volume: 312.5
  Hydrophobic surface: 514.285  Hydrophilic surface: 49.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs01897793
IBS-ZINC04814834