MMsINC Database Search


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MMsINC code: MMs01927512

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O=C1Nc2c(cccc2)C(=C1)CN(C(=O)C)CC

InChI:

InChI=1/C14H16N2O2/c1-3-16(10(2)17)9-11-8-14(18)15-13-7-5-4-6-12(11)13/h4-8H,3,9H2,1-2H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2769 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.62593	SlogP: 1.8905	Reactive groups: 0

Topological Properties
Globularity: 0.124025	Sterimol/B1: 3.02918	Sterimol/B2: 3.06612	Sterimol/B3: 4.17709
Sterimol/B4: 7.37936	Sterimol/L: 12.0482

Surface and Volume Properties
Accessible surface: 448.535	Positive charged surface: 276.817	Negative charged surface: 171.718	Volume: 242
Hydrophobic surface: 317.659	Hydrophilic surface: 130.876

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.