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MMsINC code: MMs01313078

Type: Neutral
Formula: C₂₅H₂₀N₂O₂

SMILES:

OC(=O)\C(=C\c1cn(nc1-c1ccc(cc1)C)-c1ccccc1)\c1ccccc1

InChI:

InChI=1/C25H20N2O2/c1-18-12-14-20(15-13-18)24-21(17-27(26-24)22-10-6-3-7-11-22)16-23(25(28)29)19-8-4-2-5-9-19/h2-17H,1H3,(H,28,29)/b23-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.284 kcal/mol

Physical Properties
Molecular Weight: 380.447 g/mol	logS: -6.6606	SlogP: 5.47292	Reactive groups: 0

Topological Properties
Globularity: 0.0563856	Sterimol/B1: 3.54402	Sterimol/B2: 4.03722	Sterimol/B3: 6.39289
Sterimol/B4: 8.03191	Sterimol/L: 15.7679

Surface and Volume Properties
Accessible surface: 646.885	Positive charged surface: 355.69	Negative charged surface: 291.195	Volume: 375.5
Hydrophobic surface: 535.112	Hydrophilic surface: 111.773

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

MMs01313079
ENAMINE-ZINC03220544