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MMsINC code: MMs01679820

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O=C1N(CCc2ccccc2)C(=O)CC1Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C19H18N2O4/c22-17-12-16(20-15-8-6-14(7-9-15)19(24)25)18(23)21(17)11-10-13-4-2-1-3-5-13/h1-9,16,20H,10-12H2,(H,24,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2392 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.46476	SlogP: 2.16687	Reactive groups: 0

Topological Properties
Globularity: 0.0569492	Sterimol/B1: 3.23538	Sterimol/B2: 3.43555	Sterimol/B3: 4.0174
Sterimol/B4: 7.2207	Sterimol/L: 17.9783

Surface and Volume Properties
Accessible surface: 596.236	Positive charged surface: 336.937	Negative charged surface: 259.299	Volume: 315.25
Hydrophobic surface: 418.973	Hydrophilic surface: 177.263

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01679821
ENAMINE-ZINC06588826