MMsINC Database Search


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MMsINC code: MMs02108432

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O=C(c1ccccc1C)c1cc([nH]c1)C(=O)NC(CC)C

InChI:

InChI=1/C17H20N2O2/c1-4-12(3)19-17(21)15-9-13(10-18-15)16(20)14-8-6-5-7-11(14)2/h5-10,12,18H,4H2,1-3H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.336 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.53007	SlogP: 3.08242	Reactive groups: 0

Topological Properties
Globularity: 0.0689349	Sterimol/B1: 2.16515	Sterimol/B2: 3.09348	Sterimol/B3: 4.62646
Sterimol/B4: 6.24361	Sterimol/L: 16.4187

Surface and Volume Properties
Accessible surface: 550.257	Positive charged surface: 325.829	Negative charged surface: 224.428	Volume: 293.75
Hydrophobic surface: 402.294	Hydrophilic surface: 147.963

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.