MMsINC Database Search


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MMsINC code: MMs00598176

Type: Neutral
Formula: C₁₉H₂₈N₂O₃

SMILES:

O(C)c1ccc(NC(=O)C(NC(=O)C2CCCCC2)C(C)C)cc1

InChI:

InChI=1/C19H28N2O3/c1-13(2)17(21-18(22)14-7-5-4-6-8-14)19(23)20-15-9-11-16(24-3)12-10-15/h9-14,17H,4-8H2,1-3H3,(H,20,23)(H,21,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0456 kcal/mol

Physical Properties
Molecular Weight: 332.444 g/mol	logS: -4.39519	SlogP: 3.3548	Reactive groups: 0

Topological Properties
Globularity: 0.0799642	Sterimol/B1: 1.969	Sterimol/B2: 3.32744	Sterimol/B3: 6.16838
Sterimol/B4: 7.74769	Sterimol/L: 18.3358

Surface and Volume Properties
Accessible surface: 623.31	Positive charged surface: 449.766	Negative charged surface: 173.544	Volume: 341.25
Hydrophobic surface: 525.403	Hydrophilic surface: 97.907

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.