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MMsINC code: MMs01792426

Type: Ionized
Formula: C₁₇H₂₀N₃O₄-

SMILES:

O=C1N(C=Nc2c1cccc2)CCC(=O)NC(CC(C)C)C(=O)[O-]

InChI:

InChI=1/C17H21N3O4/c1-11(2)9-14(17(23)24)19-15(21)7-8-20-10-18-13-6-4-3-5-12(13)16(20)22/h3-6,10-11,14H,7-9H2,1-2H3,(H,19,21)(H,23,24)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7008 kcal/mol

Physical Properties
Molecular Weight: 330.364 g/mol	logS: -3.85194	SlogP: 0.4731	Reactive groups: 0

Topological Properties
Globularity: 0.0792979	Sterimol/B1: 2.27003	Sterimol/B2: 4.02323	Sterimol/B3: 4.07746
Sterimol/B4: 6.93639	Sterimol/L: 16.8439

Surface and Volume Properties
Accessible surface: 589.477	Positive charged surface: 355.03	Negative charged surface: 234.447	Volume: 315.25
Hydrophobic surface: 371.892	Hydrophilic surface: 217.585

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01792425
IBS-ZINC02129748