MMsINC Database Search


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MMsINC code: MMs01995233

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

OC(=O)CCC(=O)Nc1ccc(cc1)-c1ccc(N)cc1

InChI:

InChI=1/C16H16N2O3/c17-13-5-1-11(2-6-13)12-3-7-14(8-4-12)18-15(19)9-10-16(20)21/h1-8H,9-10,17H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8657 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.49391	SlogP: 2.7391	Reactive groups: 0

Topological Properties
Globularity: 0.00958083	Sterimol/B1: 2.73551	Sterimol/B2: 2.93769	Sterimol/B3: 3.29632
Sterimol/B4: 5.09407	Sterimol/L: 19.3264

Surface and Volume Properties
Accessible surface: 541.501	Positive charged surface: 316.595	Negative charged surface: 214.525	Volume: 268.75
Hydrophobic surface: 335.974	Hydrophilic surface: 205.527

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01995234
IFLAB-ZINC02697082