MMsINC Database Search


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MMsINC code: MMs00273561

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O=C(NC(CC)C)C(=O)NCCc1ccccc1

InChI:

InChI=1/C14H20N2O2/c1-3-11(2)16-14(18)13(17)15-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,15,17)(H,16,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9577 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -2.62124	SlogP: 1.25997	Reactive groups: 0

Topological Properties
Globularity: 0.037505	Sterimol/B1: 2.12061	Sterimol/B2: 2.93304	Sterimol/B3: 3.51085
Sterimol/B4: 5.94763	Sterimol/L: 17.1316

Surface and Volume Properties
Accessible surface: 528.762	Positive charged surface: 342.67	Negative charged surface: 186.092	Volume: 260.625
Hydrophobic surface: 395.77	Hydrophilic surface: 132.992

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.