MMsINC Database Search


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MMsINC code: MMs01364192

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O(C(=O)c1cc(nc2c1cccc2)C)CC(=O)NC(C)C

InChI:

InChI=1/C16H18N2O3/c1-10(2)17-15(19)9-21-16(20)13-8-11(3)18-14-7-5-4-6-12(13)14/h4-8,10H,9H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7667 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -3.49553	SlogP: 2.22462	Reactive groups: 0

Topological Properties
Globularity: 0.0225005	Sterimol/B1: 1.969	Sterimol/B2: 3.09427	Sterimol/B3: 3.441
Sterimol/B4: 8.77975	Sterimol/L: 17.0004

Surface and Volume Properties
Accessible surface: 554.83	Positive charged surface: 355.091	Negative charged surface: 194.697	Volume: 280.25
Hydrophobic surface: 422.701	Hydrophilic surface: 132.129

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.