MMsINC Database Search


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MMsINC code: MMs00066071

Type: Neutral
Formula: C₁₈H₂₆N₂O₃

SMILES:

O1CCOCC1CNC(=O)NC(C)(C)c1cc(ccc1)C(C)=C

InChI:

InChI=1/C18H26N2O3/c1-13(2)14-6-5-7-15(10-14)18(3,4)20-17(21)19-11-16-12-22-8-9-23-16/h5-7,10,16H,1,8-9,11-12H2,2-4H3,(H2,19,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7321 kcal/mol

Physical Properties
Molecular Weight: 318.417 g/mol	logS: -3.88786	SlogP: 2.9809	Reactive groups: 1

Topological Properties
Globularity: 0.064541	Sterimol/B1: 2.4621	Sterimol/B2: 2.94474	Sterimol/B3: 4.73512
Sterimol/B4: 7.92624	Sterimol/L: 16.4075

Surface and Volume Properties
Accessible surface: 618.271	Positive charged surface: 443.383	Negative charged surface: 174.888	Volume: 326.125
Hydrophobic surface: 488.295	Hydrophilic surface: 129.976

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.