MMsINC Database Search


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MMsINC code: MMs03188679

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

O1c2cc(ccc2OC1)CN1CCN(CC1)c1ncccc1C(O)=O

InChI:

InChI=1/C18H19N3O4/c22-18(23)14-2-1-5-19-17(14)21-8-6-20(7-9-21)11-13-3-4-15-16(10-13)25-12-24-15/h1-5,10H,6-9,11-12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.971 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -2.10454	SlogP: 2.0971	Reactive groups: 0

Topological Properties
Globularity: 0.0978762	Sterimol/B1: 3.10424	Sterimol/B2: 3.60706	Sterimol/B3: 4.89842
Sterimol/B4: 6.42982	Sterimol/L: 17.0051

Surface and Volume Properties
Accessible surface: 577.73	Positive charged surface: 430.688	Negative charged surface: 147.042	Volume: 313.5
Hydrophobic surface: 419.595	Hydrophilic surface: 158.135

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.