MMsINC Database Search


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MMsINC code: MMs01307396

Type: Tautomer
Formula: C₁₇H₂₆N₂O₃

SMILES:

O(C(=O)c1c(C)c([nH]c1C)C(=O)CN1CCC(CC1)C)CC

InChI:

InChI=1/C17H26N2O3/c1-5-22-17(21)15-12(3)16(18-13(15)4)14(20)10-19-8-6-11(2)7-9-19/h11,18H,5-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6496 kcal/mol

Physical Properties
Molecular Weight: 306.406 g/mol	logS: -2.63599	SlogP: 2.72284	Reactive groups: 0

Topological Properties
Globularity: 0.0406833	Sterimol/B1: 2.29793	Sterimol/B2: 2.36927	Sterimol/B3: 4.80584
Sterimol/B4: 6.50188	Sterimol/L: 18.848

Surface and Volume Properties
Accessible surface: 601.667	Positive charged surface: 436.847	Negative charged surface: 164.82	Volume: 314.375
Hydrophobic surface: 479.512	Hydrophilic surface: 122.155

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs01307395
ENAMINE-ZINC03210433