MMsINC Database Search


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MMsINC code: MMs03396803

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7169 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.50049	SlogP: 1.8905	Reactive groups: 0

Topological Properties
Globularity: 0.116768	Sterimol/B1: 2.14873	Sterimol/B2: 4.78423	Sterimol/B3: 5.07161
Sterimol/B4: 5.1297	Sterimol/L: 13.189

Surface and Volume Properties
Accessible surface: 458.312	Positive charged surface: 304.963	Negative charged surface: 153.349	Volume: 238.5
Hydrophobic surface: 331.439	Hydrophilic surface: 126.873

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.