MMsINC Database Search


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MMsINC code: MMs03641416

Type: Neutral
Formula: C₁₈H₂₆N₂O₄

SMILES:

O(C(=O)C(NC(=O)CNC(=O)CCc1ccccc1)CC(C)C)C

InChI:

InChI=1/C18H26N2O4/c1-13(2)11-15(18(23)24-3)20-17(22)12-19-16(21)10-9-14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3,(H,19,21)(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6594 kcal/mol

Physical Properties
Molecular Weight: 334.416 g/mol	logS: -3.61456	SlogP: 1.43927	Reactive groups: 0

Topological Properties
Globularity: 0.0442648	Sterimol/B1: 2.20073	Sterimol/B2: 2.57764	Sterimol/B3: 4.46065
Sterimol/B4: 7.73629	Sterimol/L: 20.2604

Surface and Volume Properties
Accessible surface: 649.84	Positive charged surface: 456.619	Negative charged surface: 193.221	Volume: 335.125
Hydrophobic surface: 497.499	Hydrophilic surface: 152.341

Pharmacophoric Properties
Hydrogen bond donors: 2	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.