MMsINC Database Search


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MMsINC code: MMs00657833

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

O(C(=O)N1CCCCC1)c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C14H18N2O3/c1-11(17)15-12-6-5-7-13(10-12)19-14(18)16-8-3-2-4-9-16/h5-7,10H,2-4,8-9H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.094 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -2.42987	SlogP: 2.6297	Reactive groups: 0

Topological Properties
Globularity: 0.0707634	Sterimol/B1: 2.20422	Sterimol/B2: 3.22798	Sterimol/B3: 3.64872
Sterimol/B4: 8.12739	Sterimol/L: 14.3782

Surface and Volume Properties
Accessible surface: 513.551	Positive charged surface: 357.206	Negative charged surface: 156.346	Volume: 255
Hydrophobic surface: 433.755	Hydrophilic surface: 79.796

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.