MMsINC Database Search


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MMsINC code: MMs00761812

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O=C(N(C)c1ccc([N+](=O)[O-])cc1)c1ccc(cc1)CC

InChI:

InChI=1/C16H16N2O3/c1-3-12-4-6-13(7-5-12)16(19)17(2)14-8-10-15(11-9-14)18(20)21/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.425 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -5.02825	SlogP: 3.43377	Reactive groups: 0

Topological Properties
Globularity: 0.0205943	Sterimol/B1: 2.32898	Sterimol/B2: 3.5915	Sterimol/B3: 3.60521
Sterimol/B4: 4.08054	Sterimol/L: 17.966

Surface and Volume Properties
Accessible surface: 513.049	Positive charged surface: 274.386	Negative charged surface: 238.663	Volume: 268.75
Hydrophobic surface: 382.977	Hydrophilic surface: 130.072

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.