MMsINC Database Search


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MMsINC code: MMs00169987

Type: Neutral
Formula: C₂₁H₁₆N₂O₄

SMILES:

O=C1N(c2c3c1cccc3ccc2)CC(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C21H16N2O4/c1-27-21(26)14-8-2-3-10-16(14)22-18(24)12-23-17-11-5-7-13-6-4-9-15(19(13)17)20(23)25/h2-11H,12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.327 kcal/mol

Physical Properties
Molecular Weight: 360.369 g/mol	logS: -5.85942	SlogP: 3.2253	Reactive groups: 0

Topological Properties
Globularity: 0.0809074	Sterimol/B1: 2.23133	Sterimol/B2: 3.72572	Sterimol/B3: 3.98266
Sterimol/B4: 8.18826	Sterimol/L: 16.847

Surface and Volume Properties
Accessible surface: 607.246	Positive charged surface: 365.163	Negative charged surface: 231.921	Volume: 331.25
Hydrophobic surface: 504.282	Hydrophilic surface: 102.964

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.