MMsINC Database Search


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MMsINC code: MMs01030442

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(C)c1cc(ccc1)CNCc1c2c(n(C)c1C(O)=O)cccc2

InChI:

InChI=1/C19H20N2O3/c1-21-17-9-4-3-8-15(17)16(18(21)19(22)23)12-20-11-13-6-5-7-14(10-13)24-2/h3-10,20H,11-12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0916 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -3.24989	SlogP: 4.0669	Reactive groups: 0

Topological Properties
Globularity: 0.094221	Sterimol/B1: 2.28492	Sterimol/B2: 4.5014	Sterimol/B3: 5.37931
Sterimol/B4: 7.06504	Sterimol/L: 15.7838

Surface and Volume Properties
Accessible surface: 594.005	Positive charged surface: 407.728	Negative charged surface: 181.806	Volume: 316.875
Hydrophobic surface: 480.114	Hydrophilic surface: 113.891

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.