MMsINC Database Search


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MMsINC code: MMs00178135

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

o1nc(cc1-c1ccc(cc1)C)C(=O)NC1CCCCC1

InChI:

InChI=1/C17H20N2O2/c1-12-7-9-13(10-8-12)16-11-15(19-21-16)17(20)18-14-5-3-2-4-6-14/h7-11,14H,2-6H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8337 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -4.67052	SlogP: 3.71252	Reactive groups: 0

Topological Properties
Globularity: 0.0228859	Sterimol/B1: 3.20353	Sterimol/B2: 3.23679	Sterimol/B3: 3.2816
Sterimol/B4: 4.08578	Sterimol/L: 18.9754

Surface and Volume Properties
Accessible surface: 551.506	Positive charged surface: 350.879	Negative charged surface: 200.627	Volume: 286
Hydrophobic surface: 477.709	Hydrophilic surface: 73.797

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.