MMsINC Database Search


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MMsINC code: MMs02011237

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O=C(C(=O)NCC=C)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C15H16N2O2/c1-4-9-16-15(19)14(18)13-10(2)17(3)12-8-6-5-7-11(12)13/h4-8H,1,9H2,2-3H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5399 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.85589	SlogP: 2.33082	Reactive groups: 0

Topological Properties
Globularity: 0.0463605	Sterimol/B1: 2.07463	Sterimol/B2: 3.29526	Sterimol/B3: 3.57426
Sterimol/B4: 8.56725	Sterimol/L: 15.0954

Surface and Volume Properties
Accessible surface: 518.061	Positive charged surface: 303.805	Negative charged surface: 210.104	Volume: 256.25
Hydrophobic surface: 378.428	Hydrophilic surface: 139.633

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.