MMsINC Database Search


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MMsINC code: MMs00175453

Type: Ionized
Formula: C₁₈H₁₇N₂O₃-

SMILES:

O(Cc1nc2c(n1CCC)cccc2)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C18H18N2O3/c1-2-11-20-16-6-4-3-5-15(16)19-17(20)12-23-14-9-7-13(8-10-14)18(21)22/h3-10H,2,11-12H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7354 kcal/mol

Physical Properties
Molecular Weight: 309.345 g/mol	logS: -4.10752	SlogP: 2.9216	Reactive groups: 0

Topological Properties
Globularity: 0.0430932	Sterimol/B1: 2.19323	Sterimol/B2: 2.89464	Sterimol/B3: 3.43231
Sterimol/B4: 7.58477	Sterimol/L: 17.1754

Surface and Volume Properties
Accessible surface: 545.631	Positive charged surface: 301.598	Negative charged surface: 244.033	Volume: 301.625
Hydrophobic surface: 401.564	Hydrophilic surface: 144.067

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00175452
ASINEX-ZINC00811124