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MMsINC code: MMs01679822

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0612 kcal/mol

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

Topological Properties
Globularity: 0.0418294	Sterimol/B1: 3.05756	Sterimol/B2: 3.29051	Sterimol/B3: 3.65743
Sterimol/B4: 6.86584	Sterimol/L: 18.3952

Surface and Volume Properties
Accessible surface: 599.263	Positive charged surface: 338.143	Negative charged surface: 261.12	Volume: 316.5
Hydrophobic surface: 422.407	Hydrophilic surface: 176.856

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

MMs01679823
ENAMINE-ZINC06588827