MMsINC Database Search


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MMsINC code: MMs01658481

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

O(C(=O)c1c2c([nH]c1)cccc2)CC(=O)NC(CC)C

InChI:

InChI=1/C15H18N2O3/c1-3-10(2)17-14(18)9-20-15(19)12-8-16-13-7-5-4-6-11(12)13/h4-8,10,16H,3,9H2,1-2H3,(H,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4162 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -3.08527	SlogP: 2.2394	Reactive groups: 0

Topological Properties
Globularity: 0.0386661	Sterimol/B1: 2.28284	Sterimol/B2: 2.87007	Sterimol/B3: 5.21974
Sterimol/B4: 5.25558	Sterimol/L: 17.5326

Surface and Volume Properties
Accessible surface: 541.565	Positive charged surface: 334.395	Negative charged surface: 201.735	Volume: 269.875
Hydrophobic surface: 374.966	Hydrophilic surface: 166.599

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.