MMsINC Database Search


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MMsINC code: MMs00404717

Type: Ionized
Formula: C₁₇H₂₆N₃O+

SMILES:

O=C(NCC=C)C[NH+]1CCN(CC1)c1cccc(C)c1C

InChI:

InChI=1/C17H25N3O/c1-4-8-18-17(21)13-19-9-11-20(12-10-19)16-7-5-6-14(2)15(16)3/h4-7H,1,8-13H2,2-3H3,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0349 kcal/mol

Physical Properties
Molecular Weight: 288.415 g/mol	logS: -2.63782	SlogP: 0.31054	Reactive groups: 0

Topological Properties
Globularity: 0.0479847	Sterimol/B1: 2.29111	Sterimol/B2: 3.46976	Sterimol/B3: 3.5057
Sterimol/B4: 6.31974	Sterimol/L: 18.5888

Surface and Volume Properties
Accessible surface: 581.853	Positive charged surface: 419.978	Negative charged surface: 161.874	Volume: 314.875
Hydrophobic surface: 451.298	Hydrophilic surface: 130.555

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00404716
ASINEX-ZINC04926453