MMsINC Database Search


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MMsINC code: MMs00249202

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O(C)c1cc2C=C(CN(C(=O)c3ccccc3)Cc3ccccc3)C(=O)Nc2cc1

InChI:

InChI=1/C25H22N2O3/c1-30-22-12-13-23-20(15-22)14-21(24(28)26-23)17-27(16-18-8-4-2-5-9-18)25(29)19-10-6-3-7-11-19/h2-15H,16-17H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.045 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -5.87754	SlogP: 4.6397	Reactive groups: 0

Topological Properties
Globularity: 0.0638137	Sterimol/B1: 3.14185	Sterimol/B2: 4.2432	Sterimol/B3: 5.52075
Sterimol/B4: 7.11104	Sterimol/L: 17.5973

Surface and Volume Properties
Accessible surface: 652.089	Positive charged surface: 394.966	Negative charged surface: 257.123	Volume: 386.125
Hydrophobic surface: 562.745	Hydrophilic surface: 89.344

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.