MMsINC Database Search


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MMsINC code: MMs00786399

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

o1nc(-c2ccccc2)c(C(=O)Nc2ccccc2C(=O)NCCCC)c1C

InChI:

InChI=1/C22H23N3O3/c1-3-4-14-23-21(26)17-12-8-9-13-18(17)24-22(27)19-15(2)28-25-20(19)16-10-6-5-7-11-16/h5-13H,3-4,14H2,1-2H3,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5867 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -5.90012	SlogP: 4.43222	Reactive groups: 0

Topological Properties
Globularity: 0.0958171	Sterimol/B1: 3.11202	Sterimol/B2: 5.1668	Sterimol/B3: 5.29142
Sterimol/B4: 6.8451	Sterimol/L: 19.16

Surface and Volume Properties
Accessible surface: 669.984	Positive charged surface: 393.834	Negative charged surface: 276.15	Volume: 370.75
Hydrophobic surface: 563.842	Hydrophilic surface: 106.142

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.