MMsINC Database Search


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MMsINC code: MMs00850529

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

o1nc(cc1-c1cc(OC)ccc1)C(=O)N1C(CCCC1C)C

InChI:

InChI=1/C18H22N2O3/c1-12-6-4-7-13(2)20(12)18(21)16-11-17(23-19-16)14-8-5-9-15(10-14)22-3/h5,8-13H,4,6-7H2,1-3H3/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=204.134 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -4.07842	SlogP: 3.7533	Reactive groups: 0

Topological Properties
Globularity: 0.0823799	Sterimol/B1: 2.13223	Sterimol/B2: 3.37695	Sterimol/B3: 5.15816
Sterimol/B4: 6.61932	Sterimol/L: 16.2812

Surface and Volume Properties
Accessible surface: 558.058	Positive charged surface: 381.233	Negative charged surface: 176.825	Volume: 304
Hydrophobic surface: 474.958	Hydrophilic surface: 83.1

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.