MMsINC Database Search


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MMsINC code: MMs00256656

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(C(=O)c1cc(NC(=O)c2ccncc2)ccc1)CCC

InChI:

InChI=1/C16H16N2O3/c1-2-10-21-16(20)13-4-3-5-14(11-13)18-15(19)12-6-8-17-9-7-12/h3-9,11H,2,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0257 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.00744	SlogP: 2.9007	Reactive groups: 0

Topological Properties
Globularity: 0.0160885	Sterimol/B1: 2.64169	Sterimol/B2: 2.82803	Sterimol/B3: 3.38679
Sterimol/B4: 6.96261	Sterimol/L: 18.2092

Surface and Volume Properties
Accessible surface: 551.735	Positive charged surface: 368.022	Negative charged surface: 183.713	Volume: 277.875
Hydrophobic surface: 436.383	Hydrophilic surface: 115.352

Pharmacophoric Properties
Hydrogen bond donors: 1	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.