MMsINC Database Search


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MMsINC code: MMs01405066

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

Oc1cc(ccc1)C=C(C(=O)NCc1ccccc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C24H22N2O3/c27-21-13-7-12-20(14-21)15-22(23(28)25-16-18-8-3-1-4-9-18)24(29)26-17-19-10-5-2-6-11-19/h1-15,27H,16-17H2,(H,25,28)(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5459 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -5.39284	SlogP: 3.9412	Reactive groups: 0

Topological Properties
Globularity: 0.118927	Sterimol/B1: 3.50532	Sterimol/B2: 4.95187	Sterimol/B3: 5.82728
Sterimol/B4: 5.85964	Sterimol/L: 15.8909

Surface and Volume Properties
Accessible surface: 683.837	Positive charged surface: 396.132	Negative charged surface: 287.706	Volume: 380.75
Hydrophobic surface: 559.169	Hydrophilic surface: 124.668

Pharmacophoric Properties
Hydrogen bond donors: 3	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.