MMsINC Database Search


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MMsINC code: MMs03858317

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

O=C(Nc1cc(NC(=O)C)ccc1)CCCC

InChI:

InChI=1/C13H18N2O2/c1-3-4-8-13(17)15-12-7-5-6-11(9-12)14-10(2)16/h5-7,9H,3-4,8H2,1-2H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1384 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -3.03599	SlogP: 2.7737	Reactive groups: 0

Topological Properties
Globularity: 0.0203806	Sterimol/B1: 2.54874	Sterimol/B2: 3.47846	Sterimol/B3: 3.6437
Sterimol/B4: 4.67553	Sterimol/L: 17.843

Surface and Volume Properties
Accessible surface: 500.092	Positive charged surface: 338.705	Negative charged surface: 161.388	Volume: 241.875
Hydrophobic surface: 383.286	Hydrophilic surface: 116.806

Pharmacophoric Properties
Hydrogen bond donors: 2	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.