MMsINC Database Search


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MMsINC code: MMs01078729

Type: Neutral
Formula: C₂₁H₁₈N₂O₄

SMILES:

O=C1N(CCc2c3c([nH]c2C(OCC)=O)cccc3)C(=O)c2c1cccc2

InChI:

InChI=1/C21H18N2O4/c1-2-27-21(26)18-14(13-7-5-6-10-17(13)22-18)11-12-23-19(24)15-8-3-4-9-16(15)20(23)25/h3-10,22H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.169 kcal/mol

Physical Properties
Molecular Weight: 362.385 g/mol	logS: -4.91586	SlogP: 3.18327	Reactive groups: 0

Topological Properties
Globularity: 0.0192995	Sterimol/B1: 2.55363	Sterimol/B2: 2.7171	Sterimol/B3: 2.75914
Sterimol/B4: 11.5697	Sterimol/L: 16.0554

Surface and Volume Properties
Accessible surface: 620.942	Positive charged surface: 376.356	Negative charged surface: 240.35	Volume: 338
Hydrophobic surface: 482.433	Hydrophilic surface: 138.509

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.