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MMsINC code: MMs01113652

Type: Neutral
Formula: C₂₅H₁₆N₂O₃

SMILES:

OC(=O)c1ccc(NC(=O)\C(=C\c2c3c(cc4c2cccc4)cccc3)\C#N)cc1

InChI:

InChI=1/C25H16N2O3/c26-15-19(24(28)27-20-11-9-16(10-12-20)25(29)30)14-23-21-7-3-1-5-17(21)13-18-6-2-4-8-22(18)23/h1-14H,(H,27,28)(H,29,30)/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.609 kcal/mol

Physical Properties
Molecular Weight: 392.414 g/mol	logS: -7.97281	SlogP: 5.23688	Reactive groups: 0

Topological Properties
Globularity: 0.0404182	Sterimol/B1: 2.8212	Sterimol/B2: 3.65858	Sterimol/B3: 3.97395
Sterimol/B4: 9.55187	Sterimol/L: 19.0877

Surface and Volume Properties
Accessible surface: 647.458	Positive charged surface: 320.613	Negative charged surface: 309.58	Volume: 367.375
Hydrophobic surface: 470.046	Hydrophilic surface: 177.412

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01113653
CHEMSTAR-ZINC04508767