MMsINC Database Search


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MMsINC code: MMs00663504

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O=C1N(c2cc(ccc2N2CCCCCC2)C(O)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C21H20N2O4/c24-19-15-7-3-4-8-16(15)20(25)23(19)18-13-14(21(26)27)9-10-17(18)22-11-5-1-2-6-12-22/h3-4,7-10,13H,1-2,5-6,11-12H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.532 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -4.61132	SlogP: 3.5658	Reactive groups: 0

Topological Properties
Globularity: 0.191227	Sterimol/B1: 2.93247	Sterimol/B2: 3.35215	Sterimol/B3: 4.64304
Sterimol/B4: 8.44828	Sterimol/L: 14.8143

Surface and Volume Properties
Accessible surface: 573.732	Positive charged surface: 344.352	Negative charged surface: 229.38	Volume: 339
Hydrophobic surface: 414.814	Hydrophilic surface: 158.918

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00663505
CHEMBRIDGE-ZINC01116995