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MMsINC code: MMs00482971

Type: Neutral
Formula: C₂₁H₁₈N₂O₄

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)Nc1cc(n(c1)C)C(O)=O

InChI:

InChI=1/C21H18N2O4/c1-23-11-13(10-19(23)20(24)25)22-21(26)27-12-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-11,18H,12H2,1H3,(H,22,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2367 kcal/mol

Physical Properties
Molecular Weight: 362.385 g/mol	logS: -4.37605	SlogP: 4.4435	Reactive groups: 0

Topological Properties
Globularity: 0.04322	Sterimol/B1: 3.22312	Sterimol/B2: 3.92787	Sterimol/B3: 5.12209
Sterimol/B4: 6.38327	Sterimol/L: 17.4654

Surface and Volume Properties
Accessible surface: 624.711	Positive charged surface: 377.925	Negative charged surface: 237.288	Volume: 338.375
Hydrophobic surface: 456.729	Hydrophilic surface: 167.982

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00482972
BACHEM-ZINC02389770