MMsINC Database Search


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MMsINC code: MMs01723123

Type: Neutral
Formula: C₁₉H₂₃N₃O₄

SMILES:

O(C(=O)c1c2c(nc(CC)c1C)cccc2)C(C(=O)NC(=O)NCC)C

InChI:

InChI=1/C19H23N3O4/c1-5-14-11(3)16(13-9-7-8-10-15(13)21-14)18(24)26-12(4)17(23)22-19(25)20-6-2/h7-10,12H,5-6H2,1-4H3,(H2,20,22,23,25)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9423 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -4.0863	SlogP: 2.49659	Reactive groups: 0

Topological Properties
Globularity: 0.0450706	Sterimol/B1: 2.39534	Sterimol/B2: 2.51212	Sterimol/B3: 4.94246
Sterimol/B4: 9.52028	Sterimol/L: 18.4894

Surface and Volume Properties
Accessible surface: 642.932	Positive charged surface: 401.848	Negative charged surface: 235.905	Volume: 343.625
Hydrophobic surface: 446.159	Hydrophilic surface: 196.773

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.