MMsINC Database Search


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MMsINC code: MMs01985679

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O(C)c1ccc(cc1)-c1nc(NCC=C)c2c(n1)cccc2

InChI:

InChI=1/C18H17N3O/c1-3-12-19-18-15-6-4-5-7-16(15)20-17(21-18)13-8-10-14(22-2)11-9-13/h3-11H,1,12H2,2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.77 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -5.47441	SlogP: 3.9033	Reactive groups: 0

Topological Properties
Globularity: 0.0139517	Sterimol/B1: 2.58392	Sterimol/B2: 2.84391	Sterimol/B3: 6.12275
Sterimol/B4: 6.91795	Sterimol/L: 15.9108

Surface and Volume Properties
Accessible surface: 559.724	Positive charged surface: 341.707	Negative charged surface: 206.946	Volume: 294.75
Hydrophobic surface: 452.586	Hydrophilic surface: 107.138

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.