MMsINC Database Search


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MMsINC code: MMs01402323

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

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

InChI:

InChI=1/C20H18N2O5/c1-2-21-17(23)12-27-20(26)14-8-9-15-16(10-14)19(25)22(18(15)24)11-13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.167 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -4.58414	SlogP: 2.0421	Reactive groups: 0

Topological Properties
Globularity: 0.0427581	Sterimol/B1: 3.90681	Sterimol/B2: 3.94585	Sterimol/B3: 4.38613
Sterimol/B4: 4.51962	Sterimol/L: 20.8749

Surface and Volume Properties
Accessible surface: 646.966	Positive charged surface: 392.544	Negative charged surface: 254.422	Volume: 340
Hydrophobic surface: 455.063	Hydrophilic surface: 191.903

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.