MMsINC Database Search


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MMsINC code: MMs00842812

Type: Neutral
Formula: C₁₇H₂₄N₂O₄

SMILES:

O(C)c1ccc(OC)cc1CNC(=O)C1N(C(C)C)C(=O)CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1111 kcal/mol

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

Topological Properties
Globularity: 0.0829738	Sterimol/B1: 2.06692	Sterimol/B2: 3.88328	Sterimol/B3: 5.84793
Sterimol/B4: 6.2419	Sterimol/L: 16.0671

Surface and Volume Properties
Accessible surface: 591.397	Positive charged surface: 449.996	Negative charged surface: 141.401	Volume: 318.75
Hydrophobic surface: 480.553	Hydrophilic surface: 110.844

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.