MMsINC Database Search


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MMsINC code: MMs02064528

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O=C1N2CCCc3cc(NC(=O)C)cc(C1)c23

InChI:

InChI=1/C13H14N2O2/c1-8(16)14-11-5-9-3-2-4-15-12(17)7-10(6-11)13(9)15/h5-6H,2-4,7H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9543 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.25994	SlogP: 1.48024	Reactive groups: 0

Topological Properties
Globularity: 0.0392807	Sterimol/B1: 2.83605	Sterimol/B2: 2.99768	Sterimol/B3: 4.06329
Sterimol/B4: 5.08718	Sterimol/L: 13.0341

Surface and Volume Properties
Accessible surface: 434.323	Positive charged surface: 304.552	Negative charged surface: 129.771	Volume: 220
Hydrophobic surface: 334.058	Hydrophilic surface: 100.265

Pharmacophoric Properties
Hydrogen bond donors: 1	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.