MMsINC Database Search


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MMsINC code: MMs02075446

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O=C1N2CCCc3cc(NC(=O)CCCC)cc(c23)C1C

InChI:

InChI=1/C17H22N2O2/c1-3-4-7-15(20)18-13-9-12-6-5-8-19-16(12)14(10-13)11(2)17(19)21/h9-11H,3-8H2,1-2H3,(H,18,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3759 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.69392	SlogP: 3.21157	Reactive groups: 0

Topological Properties
Globularity: 0.0391319	Sterimol/B1: 2.7099	Sterimol/B2: 3.74902	Sterimol/B3: 4.51524
Sterimol/B4: 5.68163	Sterimol/L: 17.219

Surface and Volume Properties
Accessible surface: 560.163	Positive charged surface: 406.978	Negative charged surface: 153.185	Volume: 288.75
Hydrophobic surface: 431.308	Hydrophilic surface: 128.855

Pharmacophoric Properties
Hydrogen bond donors: 1	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.