MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00827428

Type: Neutral
Formula: C₂₅H₂₁N₃O₂

SMILES:

O(Cc1ccc(cc1)C)c1ccc(cc1OC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C25H21N3O2/c1-17-7-9-18(10-8-17)16-30-23-12-11-19(14-24(23)29-2)13-20(15-26)25-27-21-5-3-4-6-22(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)=123.527 kcal/mol

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

Topological Properties
Globularity: 0.0222741	Sterimol/B1: 3.51727	Sterimol/B2: 3.71831	Sterimol/B3: 4.00682
Sterimol/B4: 6.73583	Sterimol/L: 23.0699

Surface and Volume Properties
Accessible surface: 719.833	Positive charged surface: 439.123	Negative charged surface: 280.71	Volume: 391.625
Hydrophobic surface: 613.543	Hydrophilic surface: 106.29

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.