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MMsINC code: MMs00330585

Type: Ionized
Formula: C₁₈H₁₆N₃O₃-

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cc(cc2)C)CCC(=O)[O-]

InChI:

InChI=1/C18H17N3O3/c1-11-2-7-14-15(10-11)21-18(20-14)12-3-5-13(6-4-12)19-16(22)8-9-17(23)24/h2-7,10H,8-9H2,1H3,(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)=38.9667 kcal/mol

Physical Properties
Molecular Weight: 322.344 g/mol	logS: -5.18638	SlogP: 2.00692	Reactive groups: 0

Topological Properties
Globularity: 0.0041013	Sterimol/B1: 2.37502	Sterimol/B2: 2.44286	Sterimol/B3: 2.5189
Sterimol/B4: 5.60347	Sterimol/L: 21.2824

Surface and Volume Properties
Accessible surface: 587.896	Positive charged surface: 331.318	Negative charged surface: 256.578	Volume: 306.5
Hydrophobic surface: 411.953	Hydrophilic surface: 175.943

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

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Parent related molecule:

MMs00330584
ASINEX-ZINC04385915