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IBS-ZINC02128009

MMsINC code: MMs01791901

Type: Ionized
Formula: C₂₃H₂₄N₃O₄-

SMILES:

O=C1N(C=Nc2c1cccc2)C(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C23H25N3O4/c1-15(2)12-20(26-14-24-18-11-7-6-10-17(18)22(26)28)21(27)25-19(23(29)30)13-16-8-4-3-5-9-16/h3-11,14-15,19-20H,12-13H2,1-2H3,(H,25,27)(H,29,30)/p-1/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0249 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 406.462 g/mol	logS: -5.79939	SlogP: 1.69427	Reactive groups: 0

Topological Properties
Globularity: 0.188694	Sterimol/B1: 2.03699	Sterimol/B2: 3.94039	Sterimol/B3: 5.98159
Sterimol/B4: 10.2864	Sterimol/L: 15.0209

Surface and Volume Properties
Accessible surface: 692.2	Positive charged surface: 380.609	Negative charged surface: 311.591	Volume: 394.25
Hydrophobic surface: 503.471	Hydrophilic surface: 188.729

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

search links for this molecule:

Parent related molecule:

MMs01791900
IBS-ZINC02128009