MMsINC Database Search


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MMsINC code: MMs01188296

Type: Neutral
Formula: C₁₇H₂₃N₃O₄

SMILES:

O1N=C(CC1C(=O)NC(C(=O)NCCOC)C)c1ccc(cc1)C

InChI:

InChI=1/C17H23N3O4/c1-11-4-6-13(7-5-11)14-10-15(24-20-14)17(22)19-12(2)16(21)18-8-9-23-3/h4-7,12,15H,8-10H2,1-3H3,(H,18,21)(H,19,22)/t12-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3169 kcal/mol

Physical Properties
Molecular Weight: 333.388 g/mol	logS: -3.23701	SlogP: 0.75532	Reactive groups: 0

Topological Properties
Globularity: 0.0307212	Sterimol/B1: 2.52656	Sterimol/B2: 3.53516	Sterimol/B3: 4.05388
Sterimol/B4: 7.1418	Sterimol/L: 20.0383

Surface and Volume Properties
Accessible surface: 646.01	Positive charged surface: 438.958	Negative charged surface: 207.052	Volume: 327.125
Hydrophobic surface: 496.596	Hydrophilic surface: 149.414

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

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.