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MMsINC code: MMs01000298

Type: Neutral
Formula: C₂₅H₂₁N₃O₂

SMILES:

O(C)c1cc(ccc1OC)-c1[nH]c(nc1-c1ccccc1)-c1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.284 kcal/mol

Physical Properties
Molecular Weight: 395.462 g/mol	logS: -7.85578	SlogP: 5.9092	Reactive groups: 0

Topological Properties
Globularity: 0.0568441	Sterimol/B1: 2.51413	Sterimol/B2: 5.25097	Sterimol/B3: 5.71632
Sterimol/B4: 7.38956	Sterimol/L: 18.8463

Surface and Volume Properties
Accessible surface: 678.091	Positive charged surface: 445.972	Negative charged surface: 226.333	Volume: 386.875
Hydrophobic surface: 593.183	Hydrophilic surface: 84.908

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: 0

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Ions/Tautomers related molecules: no related molecules available.