MMsINC Database Search


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MMsINC code: MMs01207768

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

o1c2c(nc1-c1ccccc1OCC(=O)NC(C)C)cccc2

InChI:

InChI=1/C18H18N2O3/c1-12(2)19-17(21)11-22-15-9-5-3-7-13(15)18-20-14-8-4-6-10-16(14)23-18/h3-10,12H,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9113 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -5.57792	SlogP: 3.3982	Reactive groups: 0

Topological Properties
Globularity: 0.0286005	Sterimol/B1: 2.08853	Sterimol/B2: 4.53781	Sterimol/B3: 4.75578
Sterimol/B4: 8.65411	Sterimol/L: 15.4699

Surface and Volume Properties
Accessible surface: 576.256	Positive charged surface: 369.856	Negative charged surface: 206.4	Volume: 302.5
Hydrophobic surface: 462.246	Hydrophilic surface: 114.01

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.