MMsINC Database Search


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MMsINC code: MMs00228169

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(C)c1ccc(NCC(O)Cn2c3c(cccc3)cc2)cc1

InChI:

InChI=1/C18H20N2O2/c1-22-17-8-6-15(7-9-17)19-12-16(21)13-20-11-10-14-4-2-3-5-18(14)20/h2-11,16,19,21H,12-13H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9782 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.00743	SlogP: 3.3893	Reactive groups: 0

Topological Properties
Globularity: 0.0566346	Sterimol/B1: 2.2094	Sterimol/B2: 4.56493	Sterimol/B3: 4.69513
Sterimol/B4: 5.31172	Sterimol/L: 18.7901

Surface and Volume Properties
Accessible surface: 569.703	Positive charged surface: 367.915	Negative charged surface: 196.559	Volume: 300.625
Hydrophobic surface: 499.232	Hydrophilic surface: 70.471

Pharmacophoric Properties
Hydrogen bond donors: 2	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.