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MMsINC code: MMs00485195

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

OC(=O)CCc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H22N2O2/c28-24(29)17-16-23-18-27(19-26-23)25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,18-19H,16-17H2,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.524 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -5.25252	SlogP: 5.05197	Reactive groups: 0

Topological Properties
Globularity: 0.361706	Sterimol/B1: 2.2944	Sterimol/B2: 3.95916	Sterimol/B3: 7.39508
Sterimol/B4: 8.57922	Sterimol/L: 15.5983

Surface and Volume Properties
Accessible surface: 634.591	Positive charged surface: 383.65	Negative charged surface: 250.941	Volume: 376.5
Hydrophobic surface: 519.38	Hydrophilic surface: 115.211

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00485196
BACHEM-ZINC04899682