MMsINC Database Search


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MMsINC code: MMs03775348

Type: Ionized
Formula: C₁₇H₂₂N₃O₄+

SMILES:

O1C(C[NH+](CC1C)CC1=NC(=O)c2c(N1)cc(cc2)C(OC)=O)C

InChI:

InChI=1/C17H21N3O4/c1-10-7-20(8-11(2)24-10)9-15-18-14-6-12(17(22)23-3)4-5-13(14)16(21)19-15/h4-6,10-11H,7-9H2,1-3H3,(H,18,19,21)/p+1/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3163 kcal/mol

Physical Properties
Molecular Weight: 332.38 g/mol	logS: -3.39258	SlogP: 0.1295	Reactive groups: 0

Topological Properties
Globularity: 0.0476981	Sterimol/B1: 2.49562	Sterimol/B2: 2.89492	Sterimol/B3: 5.12766
Sterimol/B4: 5.17927	Sterimol/L: 18.9369

Surface and Volume Properties
Accessible surface: 594.217	Positive charged surface: 441.298	Negative charged surface: 152.919	Volume: 317
Hydrophobic surface: 419.26	Hydrophilic surface: 174.957

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03775347
PUBCHEM-ZINC06506331