MMsINC Database Search


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MMsINC code: MMs00254024

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

O(C(=O)N(C)C)C1=CC(=O)N(c2c1cccc2)CC

InChI:

InChI=1/C14H16N2O3/c1-4-16-11-8-6-5-7-10(11)12(9-13(16)17)19-14(18)15(2)3/h5-9H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3041 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -2.55383	SlogP: 2.0922	Reactive groups: 0

Topological Properties
Globularity: 0.0694921	Sterimol/B1: 2.79234	Sterimol/B2: 3.87128	Sterimol/B3: 4.05272
Sterimol/B4: 6.07797	Sterimol/L: 14.1612

Surface and Volume Properties
Accessible surface: 487.02	Positive charged surface: 346.797	Negative charged surface: 140.222	Volume: 250.125
Hydrophobic surface: 403.063	Hydrophilic surface: 83.957

Pharmacophoric Properties
Hydrogen bond donors: 0	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.