MMsINC Database Search


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MMsINC code: MMs00996464

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

O=C1N(CCCC(=O)Nc2ccccc2)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C22H18N2O3/c25-19(23-16-9-2-1-3-10-16)13-6-14-24-21(26)17-11-4-7-15-8-5-12-18(20(15)17)22(24)27/h1-5,7-12H,6,13-14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6178 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -5.89273	SlogP: 3.8547	Reactive groups: 0

Topological Properties
Globularity: 0.0723286	Sterimol/B1: 2.18286	Sterimol/B2: 4.09912	Sterimol/B3: 5.51265
Sterimol/B4: 5.71099	Sterimol/L: 18.6287

Surface and Volume Properties
Accessible surface: 613.964	Positive charged surface: 352.2	Negative charged surface: 251.486	Volume: 338.625
Hydrophobic surface: 511.764	Hydrophilic surface: 102.2

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.