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MMsINC code: MMs00472555

Type: Ionized
Formula: C₁₇H₁₈N₃O₃-

SMILES:

o1c2c(nc(nc2NC(C(C)C)C(=O)[O-])CC)c2c1cccc2

InChI:

InChI=1/C17H19N3O3/c1-4-12-18-14-10-7-5-6-8-11(10)23-15(14)16(19-12)20-13(9(2)3)17(21)22/h5-9,13H,4H2,1-3H3,(H,21,22)(H,18,19,20)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5588 kcal/mol

Physical Properties
Molecular Weight: 312.349 g/mol	logS: -4.83737	SlogP: 2.12477	Reactive groups: 0

Topological Properties
Globularity: 0.0790191	Sterimol/B1: 2.5183	Sterimol/B2: 3.36942	Sterimol/B3: 4.28747
Sterimol/B4: 9.26677	Sterimol/L: 15.0029

Surface and Volume Properties
Accessible surface: 565.644	Positive charged surface: 342.86	Negative charged surface: 216.767	Volume: 299.25
Hydrophobic surface: 389.635	Hydrophilic surface: 176.009

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00472554
AURORAFEINCHEMIE-ZINC05163509