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MMsINC code: MMs00195927

Type: Ionized
Formula: C₁₈H₁₆N₃O₃-

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)CCCC(=O)[O-]

InChI:

InChI=1/C18H17N3O3/c22-16(6-3-7-17(23)24)19-13-10-8-12(9-11-13)18-20-14-4-1-2-5-15(14)21-18/h1-2,4-5,8-11H,3,6-7H2,(H,19,22)(H,20,21)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8574 kcal/mol

Physical Properties
Molecular Weight: 322.344 g/mol	logS: -4.91423	SlogP: 2.0886	Reactive groups: 0

Topological Properties
Globularity: 0.00398761	Sterimol/B1: 2.36711	Sterimol/B2: 2.37886	Sterimol/B3: 3.9379
Sterimol/B4: 4.48114	Sterimol/L: 21.733

Surface and Volume Properties
Accessible surface: 594.831	Positive charged surface: 332.067	Negative charged surface: 262.763	Volume: 305.125
Hydrophobic surface: 417.5	Hydrophilic surface: 177.331

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00195926
ASINEX-ZINC00857572