MMsINC Database Search


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MMsINC code: MMs01402324

Type: Neutral
Formula: C₂₁H₁₈N₂O₅

SMILES:

O=C1N(Cc2ccccc2)C(=O)c2c1cc(cc2)C(OCC(=O)NCC=C)=O

InChI:

InChI=1/C21H18N2O5/c1-2-10-22-18(24)13-28-21(27)15-8-9-16-17(11-15)20(26)23(19(16)25)12-14-6-4-3-5-7-14/h2-9,11H,1,10,12-13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6007 kcal/mol

Physical Properties
Molecular Weight: 378.384 g/mol	logS: -4.75316	SlogP: 2.2082	Reactive groups: 0

Topological Properties
Globularity: 0.0381578	Sterimol/B1: 3.84906	Sterimol/B2: 4.20595	Sterimol/B3: 4.32622
Sterimol/B4: 4.40129	Sterimol/L: 22.0293

Surface and Volume Properties
Accessible surface: 669.352	Positive charged surface: 384.83	Negative charged surface: 284.522	Volume: 353.375
Hydrophobic surface: 439.727	Hydrophilic surface: 229.625

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