MMsINC Database Search


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MMsINC code: MMs00404801

Type: Neutral
Formula: C₂₀H₂₃N₃O₄

SMILES:

O(C)c1ccc(N2CCN(CC2)CC(=O)Nc2cc(ccc2)C(O)=O)cc1

InChI:

InChI=1/C20H23N3O4/c1-27-18-7-5-17(6-8-18)23-11-9-22(10-12-23)14-19(24)21-16-4-2-3-15(13-16)20(25)26/h2-8,13H,9-12,14H2,1H3,(H,21,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.242 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -3.37523	SlogP: 2.1541	Reactive groups: 0

Topological Properties
Globularity: 0.0352379	Sterimol/B1: 2.43948	Sterimol/B2: 4.72363	Sterimol/B3: 4.86759
Sterimol/B4: 6.02205	Sterimol/L: 20.093

Surface and Volume Properties
Accessible surface: 647.248	Positive charged surface: 456.118	Negative charged surface: 191.13	Volume: 348.625
Hydrophobic surface: 484.777	Hydrophilic surface: 162.471

Pharmacophoric Properties
Hydrogen bond donors: 3	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.