MMsINC Database Search


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MMsINC code: MMs01047019

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O1c2c(N(CC1CC)C(=O)Nc1ccc(OC)cc1OC)cccc2

InChI:

InChI=1/C19H22N2O4/c1-4-13-12-21(16-7-5-6-8-17(16)25-13)19(22)20-15-10-9-14(23-2)11-18(15)24-3/h5-11,13H,4,12H2,1-3H3,(H,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.314 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -3.97502	SlogP: 3.9133	Reactive groups: 0

Topological Properties
Globularity: 0.0195928	Sterimol/B1: 2.53283	Sterimol/B2: 3.43339	Sterimol/B3: 3.79379
Sterimol/B4: 9.01758	Sterimol/L: 16.6024

Surface and Volume Properties
Accessible surface: 603.022	Positive charged surface: 444.116	Negative charged surface: 158.906	Volume: 327.75
Hydrophobic surface: 538.469	Hydrophilic surface: 64.553

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.