MMsINC Database Search


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MMsINC code: MMs02075360

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O=C1N2CCCc3cc(NC(=O)CC(C)C)cc(c23)C1C

InChI:

InChI=1/C17H22N2O2/c1-10(2)7-15(20)18-13-8-12-5-4-6-19-16(12)14(9-13)11(3)17(19)21/h8-11H,4-7H2,1-3H3,(H,18,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7448 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.69392	SlogP: 3.06747	Reactive groups: 0

Topological Properties
Globularity: 0.0505977	Sterimol/B1: 2.40535	Sterimol/B2: 3.22786	Sterimol/B3: 3.4721
Sterimol/B4: 8.00489	Sterimol/L: 15.7119

Surface and Volume Properties
Accessible surface: 543.93	Positive charged surface: 393.745	Negative charged surface: 150.185	Volume: 287.125
Hydrophobic surface: 410.517	Hydrophilic surface: 133.413

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.