MMsINC Database Search


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MMsINC code: MMs03858939

Type: Neutral
Formula: C₁₈H₂₈N₂O₃

SMILES:

OCC(NC(=O)C(C)c1ccccc1)C(=O)N(CCC)CCC

InChI:

InChI=1/C18H28N2O3/c1-4-11-20(12-5-2)18(23)16(13-21)19-17(22)14(3)15-9-7-6-8-10-15/h6-10,14,16,21H,4-5,11-13H2,1-3H3,(H,19,22)/t14-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1892 kcal/mol

Physical Properties
Molecular Weight: 320.433 g/mol	logS: -2.71625	SlogP: 1.9158	Reactive groups: 0

Topological Properties
Globularity: 0.120037	Sterimol/B1: 2.34249	Sterimol/B2: 3.38204	Sterimol/B3: 5.07332
Sterimol/B4: 8.89656	Sterimol/L: 16.3824

Surface and Volume Properties
Accessible surface: 618.967	Positive charged surface: 422.331	Negative charged surface: 196.635	Volume: 336.625
Hydrophobic surface: 465.818	Hydrophilic surface: 153.149

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.