MMsINC Database Search


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MMsINC code: MMs01175282

Type: Neutral
Formula: C₁₇H₂₈N₂O₃

SMILES:

o1c(C)c(cc1C)C(=O)N(CC(C)C)CCC(=O)NC(C)C

InChI:

InChI=1/C17H28N2O3/c1-11(2)10-19(8-7-16(20)18-12(3)4)17(21)15-9-13(5)22-14(15)6/h9,11-12H,7-8,10H2,1-6H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2123 kcal/mol

Physical Properties
Molecular Weight: 308.422 g/mol	logS: -3.09011	SlogP: 2.90934	Reactive groups: 0

Topological Properties
Globularity: 0.211732	Sterimol/B1: 2.11401	Sterimol/B2: 2.20821	Sterimol/B3: 6.76464
Sterimol/B4: 9.68393	Sterimol/L: 14.6463

Surface and Volume Properties
Accessible surface: 607.679	Positive charged surface: 404.58	Negative charged surface: 203.099	Volume: 325.875
Hydrophobic surface: 459.258	Hydrophilic surface: 148.421

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.