MMsINC Database Search


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MMsINC code: MMs02583675

Type: Neutral
Formula: C₂₅H₂₁N₃O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.193 kcal/mol

Physical Properties
Molecular Weight: 395.462 g/mol	logS: -6.61322	SlogP: 5.7895	Reactive groups: 0

Topological Properties
Globularity: 0.0111107	Sterimol/B1: 2.10617	Sterimol/B2: 2.56303	Sterimol/B3: 3.80723
Sterimol/B4: 9.49154	Sterimol/L: 22.1146

Surface and Volume Properties
Accessible surface: 700.941	Positive charged surface: 422.22	Negative charged surface: 278.721	Volume: 391.5
Hydrophobic surface: 602.862	Hydrophilic surface: 98.079

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.