MMsINC Database Search


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MMsINC code: MMs00858449

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(C)c1cc(ccc1OC)-c1nc(NCc2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C23H21N3O2/c1-27-20-13-12-17(14-21(20)28-2)22-25-19-11-7-6-10-18(19)23(26-22)24-15-16-8-4-3-5-9-16/h3-14H,15H2,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2745 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -6.79646	SlogP: 5.1925	Reactive groups: 0

Topological Properties
Globularity: 0.0335393	Sterimol/B1: 2.01948	Sterimol/B2: 3.61064	Sterimol/B3: 3.62589
Sterimol/B4: 11.6717	Sterimol/L: 17.8015

Surface and Volume Properties
Accessible surface: 675.753	Positive charged surface: 442.2	Negative charged surface: 222.449	Volume: 367.75
Hydrophobic surface: 614.42	Hydrophilic surface: 61.333

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.