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IBS-ZINC06660155

MMsINC code: MMs01960491

Type: Ionized
Formula: C₂₀H₂₀N₃O₄-

SMILES:

o1c2c(nc1-c1cc(NC(=O)NC(CC(C)C)C(=O)[O-])ccc1)cccc2

InChI:

InChI=1/C20H21N3O4/c1-12(2)10-16(19(24)25)23-20(26)21-14-7-5-6-13(11-14)18-22-15-8-3-4-9-17(15)27-18/h3-9,11-12,16H,10H2,1-2H3,(H,24,25)(H2,21,23,26)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0171 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 366.397 g/mol	logS: -6.55957	SlogP: 2.7809	Reactive groups: 0

Topological Properties
Globularity: 0.0602545	Sterimol/B1: 2.17311	Sterimol/B2: 3.3462	Sterimol/B3: 6.30803
Sterimol/B4: 8.72758	Sterimol/L: 17.3692

Surface and Volume Properties
Accessible surface: 650.641	Positive charged surface: 374.339	Negative charged surface: 276.303	Volume: 350.375
Hydrophobic surface: 448.134	Hydrophilic surface: 202.507

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs01960490
IBS-ZINC06660155