MMsINC Database Search


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MMsINC code: MMs00592783

Type: Neutral
Formula: C₁₇H₂₈N₂O₂

SMILES:

Oc1c(cc(cc1C(C)(C)C)CCC(=O)NN)C(C)(C)C

InChI:

InChI=1/C17H28N2O2/c1-16(2,3)12-9-11(7-8-14(20)19-18)10-13(15(12)21)17(4,5)6/h9-10,21H,7-8,18H2,1-6H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.755 kcal/mol

Physical Properties
Molecular Weight: 292.423 g/mol	logS: -4.61063	SlogP: 2.90967	Reactive groups: 0

Topological Properties
Globularity: 0.116753	Sterimol/B1: 2.44248	Sterimol/B2: 3.21756	Sterimol/B3: 3.88028
Sterimol/B4: 9.75041	Sterimol/L: 14.1855

Surface and Volume Properties
Accessible surface: 567.903	Positive charged surface: 390.278	Negative charged surface: 177.625	Volume: 311.375
Hydrophobic surface: 318.025	Hydrophilic surface: 249.878

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.