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MMsINC code: MMs01661916

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O=C1N(c2c(cccc2C)C)C(=O)CC1Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C19H18N2O4/c1-11-5-3-6-12(2)17(11)21-16(22)10-15(18(21)23)20-14-8-4-7-13(9-14)19(24)25/h3-9,15,20H,10H2,1-2H3,(H,24,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4996 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.78019	SlogP: 2.74564	Reactive groups: 0

Topological Properties
Globularity: 0.122212	Sterimol/B1: 2.02728	Sterimol/B2: 3.16337	Sterimol/B3: 4.99758
Sterimol/B4: 7.15488	Sterimol/L: 16.6044

Surface and Volume Properties
Accessible surface: 571.617	Positive charged surface: 312.932	Negative charged surface: 258.685	Volume: 318.5
Hydrophobic surface: 412.513	Hydrophilic surface: 159.104

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

MMs01661917
ENAMINE-ZINC06334305