MMsINC Database Search


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MMsINC code: MMs00998452

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O(C(=O)c1[nH]c(C)c(C(=O)Nc2cccc(C)c2C)c1C)CC

InChI:

InChI=1/C18H22N2O3/c1-6-23-18(22)16-12(4)15(13(5)19-16)17(21)20-14-9-7-8-10(2)11(14)3/h7-9,19H,6H2,1-5H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4007 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -3.7682	SlogP: 3.67738	Reactive groups: 0

Topological Properties
Globularity: 0.0661996	Sterimol/B1: 3.31008	Sterimol/B2: 4.21617	Sterimol/B3: 4.90412
Sterimol/B4: 4.99824	Sterimol/L: 18.6876

Surface and Volume Properties
Accessible surface: 596.944	Positive charged surface: 377.565	Negative charged surface: 219.38	Volume: 314.75
Hydrophobic surface: 479.836	Hydrophilic surface: 117.108

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

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.