MMsINC Database Search


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MMsINC code: MMs00086603

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

O(C(=O)C=1C(NC(=O)NC=1C)c1ccc(O)cc1)C1CCCCC1

InChI:

InChI=1/C18H22N2O4/c1-11-15(17(22)24-14-5-3-2-4-6-14)16(20-18(23)19-11)12-7-9-13(21)10-8-12/h7-10,14,16,21H,2-6H2,1H3,(H2,19,20,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8807 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -3.62675	SlogP: 2.9915	Reactive groups: 0

Topological Properties
Globularity: 0.16595	Sterimol/B1: 2.34595	Sterimol/B2: 2.66552	Sterimol/B3: 4.94122
Sterimol/B4: 9.5077	Sterimol/L: 14.6499

Surface and Volume Properties
Accessible surface: 546.876	Positive charged surface: 370.293	Negative charged surface: 176.583	Volume: 311.875
Hydrophobic surface: 384.432	Hydrophilic surface: 162.444

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.