MMsINC Database Search


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MMsINC code: MMs03630609

Type: Neutral
Formula: C₂₅H₁₈N₄O₂

SMILES:

O(Cc1ccccc1C#N)c1ccc(cc1OC)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C25H18N4O2/c1-30-24-13-17(10-11-23(24)31-16-19-7-3-2-6-18(19)14-26)12-20(15-27)25-28-21-8-4-5-9-22(21)29-25/h2-13H,16H2,1H3,(H,28,29)/b20-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.886 kcal/mol

Physical Properties
Molecular Weight: 406.445 g/mol	logS: -6.49023	SlogP: 5.35277	Reactive groups: 0

Topological Properties
Globularity: 0.0956961	Sterimol/B1: 2.13296	Sterimol/B2: 2.2068	Sterimol/B3: 5.88902
Sterimol/B4: 10.9858	Sterimol/L: 17.7009

Surface and Volume Properties
Accessible surface: 686.231	Positive charged surface: 395.981	Negative charged surface: 290.251	Volume: 389.75
Hydrophobic surface: 512.504	Hydrophilic surface: 173.727

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: no related molecules available.