MMsINC Database Search


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MMsINC code: MMs01269734

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O(C(=O)c1n(ccc1)C)CC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C18H22N2O3/c1-14(10-11-15-7-4-3-5-8-15)19-17(21)13-23-18(22)16-9-6-12-20(16)2/h3-9,12,14H,10-11,13H2,1-2H3,(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9924 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -2.78768	SlogP: 2.67857	Reactive groups: 0

Topological Properties
Globularity: 0.0545982	Sterimol/B1: 2.27799	Sterimol/B2: 2.49167	Sterimol/B3: 5.03892
Sterimol/B4: 7.18147	Sterimol/L: 19.5378

Surface and Volume Properties
Accessible surface: 617.436	Positive charged surface: 392.154	Negative charged surface: 225.281	Volume: 315.875
Hydrophobic surface: 498.794	Hydrophilic surface: 118.642

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.