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MMsINC code: MMs02714048

Type: Ionized
Formula: C₁₈H₁₈N₃O₄-

SMILES:

O=C(NCc1cccnc1)c1ccc(NC(=O)CCCC(=O)[O-])cc1

InChI:

InChI=1/C18H19N3O4/c22-16(4-1-5-17(23)24)21-15-8-6-14(7-9-15)18(25)20-12-13-3-2-10-19-11-13/h2-3,6-11H,1,4-5,12H2,(H,20,25)(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6165 kcal/mol

Physical Properties
Molecular Weight: 340.359 g/mol	logS: -2.46476	SlogP: 1.1367	Reactive groups: 0

Topological Properties
Globularity: 0.025607	Sterimol/B1: 2.44125	Sterimol/B2: 2.92849	Sterimol/B3: 4.9324
Sterimol/B4: 6.17006	Sterimol/L: 21.4442

Surface and Volume Properties
Accessible surface: 625.365	Positive charged surface: 385.082	Negative charged surface: 240.283	Volume: 321.125
Hydrophobic surface: 416.225	Hydrophilic surface: 209.14

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02714047
PUBCHEM-ZINC00618739