MMsINC Database Search


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MMsINC code: MMs00842787

Type: Neutral
Formula: C₁₇H₂₄N₂O₄

SMILES:

O(C)c1cc(OC)ccc1CNC(=O)C1N(C(C)C)C(=O)CC1

InChI:

InChI=1/C17H24N2O4/c1-11(2)19-14(7-8-16(19)20)17(21)18-10-12-5-6-13(22-3)9-15(12)23-4/h5-6,9,11,14H,7-8,10H2,1-4H3,(H,18,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1422 kcal/mol

Physical Properties
Molecular Weight: 320.389 g/mol	logS: -2.5853	SlogP: 1.9858	Reactive groups: 0

Topological Properties
Globularity: 0.0806692	Sterimol/B1: 2.07043	Sterimol/B2: 3.44468	Sterimol/B3: 5.71322
Sterimol/B4: 6.02371	Sterimol/L: 17.0026

Surface and Volume Properties
Accessible surface: 592.423	Positive charged surface: 451.803	Negative charged surface: 140.62	Volume: 319
Hydrophobic surface: 482.766	Hydrophilic surface: 109.657

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.