MMsINC Database Search


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MMsINC code: MMs01466749

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O=C1N(CCCC(=O)Nc2cccc(C)c2C)C(=O)c2c1cccc2

InChI:

InChI=1/C20H20N2O3/c1-13-7-5-10-17(14(13)2)21-18(23)11-6-12-22-19(24)15-8-3-4-9-16(15)20(22)25/h3-5,7-10H,6,11-12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2619 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.64924	SlogP: 3.31834	Reactive groups: 0

Topological Properties
Globularity: 0.0405099	Sterimol/B1: 3.51559	Sterimol/B2: 4.17512	Sterimol/B3: 4.71942
Sterimol/B4: 4.83582	Sterimol/L: 19.3052

Surface and Volume Properties
Accessible surface: 603.437	Positive charged surface: 361.347	Negative charged surface: 242.091	Volume: 326.875
Hydrophobic surface: 497.001	Hydrophilic surface: 106.436

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.