MMsINC Database Search


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MMsINC code: MMs00892537

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(C)c1ccc(-n2c3c(nc2C)cc(cc3)C(=O)NCCCOC)cc1

InChI:

InChI=1/C20H23N3O3/c1-14-22-18-13-15(20(24)21-11-4-12-25-2)5-10-19(18)23(14)16-6-8-17(26-3)9-7-16/h5-10,13H,4,11-12H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3945 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -4.05566	SlogP: 3.10882	Reactive groups: 0

Topological Properties
Globularity: 0.0223478	Sterimol/B1: 2.35831	Sterimol/B2: 2.88856	Sterimol/B3: 4.05193
Sterimol/B4: 9.10285	Sterimol/L: 20.1945

Surface and Volume Properties
Accessible surface: 661.739	Positive charged surface: 474.923	Negative charged surface: 186.816	Volume: 349.875
Hydrophobic surface: 572.195	Hydrophilic surface: 89.544

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