MMsINC Database Search


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MMsINC code: MMs01123593

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

o1c(C)c(cc1C)C(=O)N1CCCCC1C(=O)NCc1occc1

InChI:

InChI=1/C18H22N2O4/c1-12-10-15(13(2)24-12)18(22)20-8-4-3-7-16(20)17(21)19-11-14-6-5-9-23-14/h5-6,9-10,16H,3-4,7-8,11H2,1-2H3,(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.057 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -4.09664	SlogP: 3.06694	Reactive groups: 0

Topological Properties
Globularity: 0.112327	Sterimol/B1: 2.52042	Sterimol/B2: 3.33824	Sterimol/B3: 5.48301
Sterimol/B4: 7.85939	Sterimol/L: 16.9925

Surface and Volume Properties
Accessible surface: 597.649	Positive charged surface: 375.114	Negative charged surface: 222.535	Volume: 317.875
Hydrophobic surface: 525.171	Hydrophilic surface: 72.478

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.