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MMsINC code: MMs01932961

Type: Tautomer
Formula: C₁₉H₂₁N₃O₄

SMILES:

o1cccc1C1N(CCCN(C)C)C(=O)C(=O)C1C(=O)c1ccncc1

InChI:

InChI=1/C19H21N3O4/c1-21(2)10-4-11-22-16(14-5-3-12-26-14)15(18(24)19(22)25)17(23)13-6-8-20-9-7-13/h3,5-9,12,15-16H,4,10-11H2,1-2H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6013 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -2.35403	SlogP: 1.6733	Reactive groups: 0

Topological Properties
Globularity: 0.135916	Sterimol/B1: 3.59855	Sterimol/B2: 4.26056	Sterimol/B3: 5.3073
Sterimol/B4: 6.03224	Sterimol/L: 17.084

Surface and Volume Properties
Accessible surface: 592.065	Positive charged surface: 420.138	Negative charged surface: 171.927	Volume: 335.75
Hydrophobic surface: 466.776	Hydrophilic surface: 125.289

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs01932960
IBS-ZINC05235332