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MMsINC code: MMs01324935

Type: Ionized
Formula: C₁₉H₂₀N₃O₄-

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)[O-])CC(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C19H21N3O4/c23-16(20-11-10-13-6-2-1-3-7-13)12-22-18(24)15-9-5-4-8-14(15)17(21-22)19(25)26/h4-6,8-9H,1-3,7,10-12H2,(H,20,23)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5345 kcal/mol

Physical Properties
Molecular Weight: 354.386 g/mol	logS: -4.48167	SlogP: 0.6031	Reactive groups: 0

Topological Properties
Globularity: 0.0799884	Sterimol/B1: 2.62913	Sterimol/B2: 3.77101	Sterimol/B3: 5.59285
Sterimol/B4: 5.77833	Sterimol/L: 17.3818

Surface and Volume Properties
Accessible surface: 615.013	Positive charged surface: 382.455	Negative charged surface: 232.558	Volume: 332.625
Hydrophobic surface: 430.898	Hydrophilic surface: 184.115

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs01324934
ENAMINE-ZINC03241286