MMsINC Database Search


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MMsINC code: MMs01809465

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

O(CC)c1ccc(cc1)CC1C(=O)N(C)C(=O)NC1=O

InChI:

InChI=1/C14H16N2O4/c1-3-20-10-6-4-9(5-7-10)8-11-12(17)15-14(19)16(2)13(11)18/h4-7,11H,3,8H2,1-2H3,(H,15,17,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8751 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -2.38524	SlogP: 0.95217	Reactive groups: 0

Topological Properties
Globularity: 0.0314583	Sterimol/B1: 2.56256	Sterimol/B2: 3.46064	Sterimol/B3: 3.66139
Sterimol/B4: 4.80914	Sterimol/L: 16.2802

Surface and Volume Properties
Accessible surface: 495.286	Positive charged surface: 334.699	Negative charged surface: 160.587	Volume: 253
Hydrophobic surface: 335.544	Hydrophilic surface: 159.742

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.