MMsINC Database Search


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MMsINC code: MMs02142437

Type: Neutral
Formula: C₁₇H₂₄N₂O₄

SMILES:

O1CCN(CC1)c1ccccc1NC(=O)CC(CC(O)=O)(C)C

InChI:

InChI=1/C17H24N2O4/c1-17(2,12-16(21)22)11-15(20)18-13-5-3-4-6-14(13)19-7-9-23-10-8-19/h3-6H,7-12H2,1-2H3,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.364 kcal/mol

Physical Properties
Molecular Weight: 320.389 g/mol	logS: -2.79775	SlogP: 2.3527	Reactive groups: 0

Topological Properties
Globularity: 0.0819469	Sterimol/B1: 2.73109	Sterimol/B2: 4.4241	Sterimol/B3: 4.96333
Sterimol/B4: 5.6118	Sterimol/L: 15.5904

Surface and Volume Properties
Accessible surface: 568.666	Positive charged surface: 410.767	Negative charged surface: 157.899	Volume: 310.125
Hydrophobic surface: 414.116	Hydrophilic surface: 154.55

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02142438
MAYBRIDGE-ZINC00153613