MMsINC Database Search


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MMsINC code: MMs00842811

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7638 kcal/mol

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

Topological Properties
Globularity: 0.068674	Sterimol/B1: 3.13201	Sterimol/B2: 4.46198	Sterimol/B3: 4.9305
Sterimol/B4: 5.75224	Sterimol/L: 16.354

Surface and Volume Properties
Accessible surface: 601.512	Positive charged surface: 452.159	Negative charged surface: 149.352	Volume: 316.625
Hydrophobic surface: 489.452	Hydrophilic surface: 112.06

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.