MMsINC Database Search


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MMsINC code: MMs01046940

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O1c2c(N(CC1CC)C(=O)Nc1ccccc1OC)cccc2

InChI:

InChI=1/C18H20N2O3/c1-3-13-12-20(15-9-5-7-11-17(15)23-13)18(21)19-14-8-4-6-10-16(14)22-2/h4-11,13H,3,12H2,1-2H3,(H,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.338 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.92464	SlogP: 3.9047	Reactive groups: 0

Topological Properties
Globularity: 0.0501573	Sterimol/B1: 2.52361	Sterimol/B2: 2.53411	Sterimol/B3: 4.12081
Sterimol/B4: 9.26699	Sterimol/L: 14.5509

Surface and Volume Properties
Accessible surface: 566.754	Positive charged surface: 391.544	Negative charged surface: 175.21	Volume: 304
Hydrophobic surface: 513.541	Hydrophilic surface: 53.213

Pharmacophoric Properties
Hydrogen bond donors: 1	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.