MMsINC Database Search


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MMsINC code: MMs00175452

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2777 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -3.84707	SlogP: 4.2563	Reactive groups: 0

Topological Properties
Globularity: 0.0666378	Sterimol/B1: 2.02234	Sterimol/B2: 3.38456	Sterimol/B3: 3.92009
Sterimol/B4: 8.70476	Sterimol/L: 17.5739

Surface and Volume Properties
Accessible surface: 568.763	Positive charged surface: 336.561	Negative charged surface: 232.202	Volume: 300.625
Hydrophobic surface: 414.87	Hydrophilic surface: 153.893

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00175453
ASINEX-ZINC00811124