MMsINC Database Search


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MMsINC code: MMs01289615

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O=C1N(CCCC(=O)Nc2cc(ccc2)C(=O)C)C(=O)c2c1cccc2

InChI:

InChI=1/C20H18N2O4/c1-13(23)14-6-4-7-15(12-14)21-18(24)10-5-11-22-19(25)16-8-2-3-9-17(16)20(22)26/h2-4,6-9,12H,5,10-11H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7154 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -4.32712	SlogP: 2.9041	Reactive groups: 0

Topological Properties
Globularity: 0.0426838	Sterimol/B1: 2.54098	Sterimol/B2: 4.00672	Sterimol/B3: 4.14977
Sterimol/B4: 7.47023	Sterimol/L: 18.0929

Surface and Volume Properties
Accessible surface: 629.437	Positive charged surface: 362.295	Negative charged surface: 267.141	Volume: 329
Hydrophobic surface: 468.471	Hydrophilic surface: 160.966

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.