MMsINC Database Search


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MMsINC code: MMs00593801

Type: Neutral
Formula: C₁₉H₂₄N₂O₄

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(=O)Nc1ncc(cc1)C

InChI:

InChI=1/C19H24N2O4/c1-5-23-15-10-14(11-16(24-6-2)18(15)25-7-3)19(22)21-17-9-8-13(4)12-20-17/h8-12H,5-7H2,1-4H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3336 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -3.70123	SlogP: 3.83842	Reactive groups: 0

Topological Properties
Globularity: 0.0212506	Sterimol/B1: 2.47927	Sterimol/B2: 2.49129	Sterimol/B3: 3.358
Sterimol/B4: 11.7099	Sterimol/L: 18.1177

Surface and Volume Properties
Accessible surface: 663.961	Positive charged surface: 475.502	Negative charged surface: 188.459	Volume: 343
Hydrophobic surface: 530.107	Hydrophilic surface: 133.854

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.