MMsINC Database Search


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MMsINC code: MMs01978111

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

O=C1N(C)C(=O)c2c1cc(NC(=O)CCC)cc2

InChI:

InChI=1/C13H14N2O3/c1-3-4-11(16)14-8-5-6-9-10(7-8)13(18)15(2)12(9)17/h5-7H,3-4H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4298 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -2.86117	SlogP: 1.651	Reactive groups: 0

Topological Properties
Globularity: 0.0190976	Sterimol/B1: 2.83109	Sterimol/B2: 2.85604	Sterimol/B3: 3.285
Sterimol/B4: 5.65729	Sterimol/L: 15.5479

Surface and Volume Properties
Accessible surface: 475.111	Positive charged surface: 323.555	Negative charged surface: 151.555	Volume: 231.125
Hydrophobic surface: 323.29	Hydrophilic surface: 151.821

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.