MMsINC Database Search


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MMsINC code: MMs00598368

Type: Neutral
Formula: C₁₇H₂₄N₂O₄

SMILES:

O(CC(O)CN1C(=O)C(NC1=O)(C)C)c1cc(cc(c1)C)CC

InChI:

InChI=1/C17H24N2O4/c1-5-12-6-11(2)7-14(8-12)23-10-13(20)9-19-15(21)17(3,4)18-16(19)22/h6-8,13,20H,5,9-10H2,1-4H3,(H,18,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7988 kcal/mol

Physical Properties
Molecular Weight: 320.389 g/mol	logS: -3.79415	SlogP: 1.62749	Reactive groups: 0

Topological Properties
Globularity: 0.0419737	Sterimol/B1: 2.22741	Sterimol/B2: 2.95071	Sterimol/B3: 4.9802
Sterimol/B4: 7.42416	Sterimol/L: 17.7229

Surface and Volume Properties
Accessible surface: 601.408	Positive charged surface: 399.111	Negative charged surface: 202.298	Volume: 315
Hydrophobic surface: 415.962	Hydrophilic surface: 185.446

Pharmacophoric Properties
Hydrogen bond donors: 2	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.