MMsINC Database Search


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MMsINC code: MMs00991652

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O=C(c1ccccc1C)c1n(ccc1)CC(=O)NC(C)C

InChI:

InChI=1/C17H20N2O2/c1-12(2)18-16(20)11-19-10-6-9-15(19)17(21)14-8-5-4-7-13(14)3/h4-10,12H,11H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2891 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.24875	SlogP: 2.81852	Reactive groups: 0

Topological Properties
Globularity: 0.128446	Sterimol/B1: 2.1583	Sterimol/B2: 3.06705	Sterimol/B3: 5.67621
Sterimol/B4: 6.77357	Sterimol/L: 14.806

Surface and Volume Properties
Accessible surface: 545.331	Positive charged surface: 337.557	Negative charged surface: 207.773	Volume: 291.75
Hydrophobic surface: 437.366	Hydrophilic surface: 107.965

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.