MMsINC Database Search


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MMsINC code: MMs00411090

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O=C1C(C(=O)C)C(N(CCN(C)C)C1=O)c1ccccc1

InChI:

InChI=1/C16H20N2O3/c1-11(19)13-14(12-7-5-4-6-8-12)18(10-9-17(2)3)16(21)15(13)20/h4-8,13-14H,9-10H2,1-3H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3431 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -1.89829	SlogP: 1.0013	Reactive groups: 0

Topological Properties
Globularity: 0.195705	Sterimol/B1: 2.57147	Sterimol/B2: 2.66821	Sterimol/B3: 5.49533
Sterimol/B4: 9.00325	Sterimol/L: 13.2226

Surface and Volume Properties
Accessible surface: 532.986	Positive charged surface: 350.517	Negative charged surface: 182.47	Volume: 287.625
Hydrophobic surface: 424.747	Hydrophilic surface: 108.239

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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