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MMsINC code: MMs01002033

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O=C1N(Cc2c1nc1c(cccc1)c2C(O)=O)C1CCCCC1

InChI:

InChI=1/C18H18N2O3/c21-17-16-13(10-20(17)11-6-2-1-3-7-11)15(18(22)23)12-8-4-5-9-14(12)19-16/h4-5,8-9,11H,1-3,6-7,10H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9434 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -3.72942	SlogP: 3.4879	Reactive groups: 0

Topological Properties
Globularity: 0.0575209	Sterimol/B1: 3.6143	Sterimol/B2: 3.6879	Sterimol/B3: 4.27976
Sterimol/B4: 5.98675	Sterimol/L: 16.2834

Surface and Volume Properties
Accessible surface: 539.97	Positive charged surface: 335.637	Negative charged surface: 198.797	Volume: 294.25
Hydrophobic surface: 391.685	Hydrophilic surface: 148.285

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

MMs01002034
CHEMDIV-ZINC06724966