MMsINC Database Search


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MMsINC code: MMs02582247

Type: Neutral
Formula: C₂₅H₂₁N₃O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1OCC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C25H21N3O2/c1-2-29-24-15-19(12-13-23(24)30-17-18-8-4-3-5-9-18)14-20(16-26)25-27-21-10-6-7-11-22(21)28-25/h3-15H,2,17H2,1H3,(H,27,28)/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.633 kcal/mol

Physical Properties
Molecular Weight: 395.462 g/mol	logS: -6.46651	SlogP: 5.87118	Reactive groups: 0

Topological Properties
Globularity: 0.0303461	Sterimol/B1: 2.44392	Sterimol/B2: 3.03534	Sterimol/B3: 4.37184
Sterimol/B4: 9.16236	Sterimol/L: 22.1767

Surface and Volume Properties
Accessible surface: 728.42	Positive charged surface: 429.356	Negative charged surface: 299.064	Volume: 389.375
Hydrophobic surface: 602.409	Hydrophilic surface: 126.011

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.