MMsINC Database Search


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MMsINC code: MMs00790452

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

O=C(NCCC)c1ccc(NC(=O)CC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0304 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -2.47121	SlogP: 2.1749	Reactive groups: 0

Topological Properties
Globularity: 0.0170768	Sterimol/B1: 2.87293	Sterimol/B2: 2.87645	Sterimol/B3: 3.73331
Sterimol/B4: 4.06821	Sterimol/L: 18.1406

Surface and Volume Properties
Accessible surface: 504.351	Positive charged surface: 340.669	Negative charged surface: 163.682	Volume: 239.875
Hydrophobic surface: 372.461	Hydrophilic surface: 131.89

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.