MMsINC Database Search


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MMsINC code: MMs01033190

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O=C(c1ccccc1)c1n(ccc1)CC(=O)N(CC)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1876 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -2.66884	SlogP: 2.8539	Reactive groups: 0

Topological Properties
Globularity: 0.116186	Sterimol/B1: 2.11032	Sterimol/B2: 2.52498	Sterimol/B3: 4.95396
Sterimol/B4: 8.51838	Sterimol/L: 14.961

Surface and Volume Properties
Accessible surface: 539.957	Positive charged surface: 327.891	Negative charged surface: 212.066	Volume: 292.75
Hydrophobic surface: 436.394	Hydrophilic surface: 103.563

Pharmacophoric Properties
Hydrogen bond donors: 0	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.