MMsINC Database Search


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MMsINC code: MMs02140850

Type: Neutral
Formula: C₁₈H₂₁N₃O₄

SMILES:

O1CCN(CC1)c1ncccc1NC(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H21N3O4/c1-23-15-6-5-13(12-16(15)24-2)18(22)20-14-4-3-7-19-17(14)21-8-10-25-11-9-21/h3-7,12H,8-11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.774 kcal/mol

Physical Properties
Molecular Weight: 343.383 g/mol	logS: -2.72764	SlogP: 2.1877	Reactive groups: 0

Topological Properties
Globularity: 0.0474591	Sterimol/B1: 1.98429	Sterimol/B2: 2.48994	Sterimol/B3: 4.27314
Sterimol/B4: 9.06905	Sterimol/L: 14.6388

Surface and Volume Properties
Accessible surface: 590.372	Positive charged surface: 474.84	Negative charged surface: 115.533	Volume: 323.875
Hydrophobic surface: 512.53	Hydrophilic surface: 77.842

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.