MMsINC Database Search


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MMsINC code: MMs00238982

Type: Neutral
Formula: C₁₈H₂₄N₂O₄

SMILES:

o1c2cc(n(c2cc1)CC(=O)NC1CCCCC1C)C(OCC)=O

InChI:

InChI=1/C18H24N2O4/c1-3-23-18(22)15-10-16-14(8-9-24-16)20(15)11-17(21)19-13-7-5-4-6-12(13)2/h8-10,12-13H,3-7,11H2,1-2H3,(H,19,21)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7347 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -3.84358	SlogP: 3.3723	Reactive groups: 0

Topological Properties
Globularity: 0.120711	Sterimol/B1: 2.51472	Sterimol/B2: 2.55134	Sterimol/B3: 5.06543
Sterimol/B4: 10.1138	Sterimol/L: 14.0727

Surface and Volume Properties
Accessible surface: 578.486	Positive charged surface: 378.907	Negative charged surface: 199.579	Volume: 325
Hydrophobic surface: 459.72	Hydrophilic surface: 118.766

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.