MMsINC Database Search


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MMsINC code: MMs00110172

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

OC=1c2c(N(CCC)C(=O)C=1C(=O)NC)cccc2

InChI:

InChI=1/C14H16N2O3/c1-3-8-16-10-7-5-4-6-9(10)12(17)11(14(16)19)13(18)15-2/h4-7,17H,3,8H2,1-2H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9276 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -2.49442	SlogP: 1.4583	Reactive groups: 0

Topological Properties
Globularity: 0.0543532	Sterimol/B1: 2.35459	Sterimol/B2: 2.98418	Sterimol/B3: 3.02716
Sterimol/B4: 8.87375	Sterimol/L: 13.2593

Surface and Volume Properties
Accessible surface: 479.775	Positive charged surface: 323.466	Negative charged surface: 156.309	Volume: 249
Hydrophobic surface: 348.171	Hydrophilic surface: 131.604

Pharmacophoric Properties
Hydrogen bond donors: 2	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.