MMsINC Database Search


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MMsINC code: MMs00455263

Type: Neutral
Formula: C₁₈H₂₄N₂O₄

SMILES:

O(C(=O)C(NC(=O)c1ccccc1C)C(C)C)CC(=O)NC1CC1

InChI:

InChI=1/C18H24N2O4/c1-11(2)16(18(23)24-10-15(21)19-13-8-9-13)20-17(22)14-7-5-4-6-12(14)3/h4-7,11,13,16H,8-10H2,1-3H3,(H,19,21)(H,20,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4792 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -3.8688	SlogP: 1.57122	Reactive groups: 0

Topological Properties
Globularity: 0.0436885	Sterimol/B1: 2.18072	Sterimol/B2: 3.79946	Sterimol/B3: 5.09794
Sterimol/B4: 5.78282	Sterimol/L: 19.0043

Surface and Volume Properties
Accessible surface: 617.698	Positive charged surface: 400.805	Negative charged surface: 216.893	Volume: 328.625
Hydrophobic surface: 451.999	Hydrophilic surface: 165.699

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.