MMsINC Database Search


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MMsINC code: MMs00455797

Type: Neutral
Formula: C₁₈H₂₆N₂O₃

SMILES:

O1CCN(CC1)C(=O)C(NC(=O)c1ccc(cc1)C(C)(C)C)C

InChI:

InChI=1/C18H26N2O3/c1-13(17(22)20-9-11-23-12-10-20)19-16(21)14-5-7-15(8-6-14)18(2,3)4/h5-8,13H,9-12H2,1-4H3,(H,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.261 kcal/mol

Physical Properties
Molecular Weight: 318.417 g/mol	logS: -4.23586	SlogP: 1.9612	Reactive groups: 0

Topological Properties
Globularity: 0.062282	Sterimol/B1: 2.40267	Sterimol/B2: 2.42823	Sterimol/B3: 5.40851
Sterimol/B4: 5.95941	Sterimol/L: 17.3371

Surface and Volume Properties
Accessible surface: 591.636	Positive charged surface: 409.914	Negative charged surface: 181.722	Volume: 323
Hydrophobic surface: 444.024	Hydrophilic surface: 147.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.