MMsINC Database Search


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MMsINC code: MMs01176381

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O1c2c(OCC1C(=O)N(Cc1cccnc1)CCc1ccccc1)cccc2

InChI:

InChI=1/C23H22N2O3/c26-23(22-17-27-20-10-4-5-11-21(20)28-22)25(16-19-9-6-13-24-15-19)14-12-18-7-2-1-3-8-18/h1-11,13,15,22H,12,14,16-17H2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.228 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -4.04019	SlogP: 3.75927	Reactive groups: 0

Topological Properties
Globularity: 0.12741	Sterimol/B1: 2.45118	Sterimol/B2: 3.22886	Sterimol/B3: 4.38422
Sterimol/B4: 12.1785	Sterimol/L: 15.0561

Surface and Volume Properties
Accessible surface: 639.098	Positive charged surface: 395.495	Negative charged surface: 243.603	Volume: 367.75
Hydrophobic surface: 577.163	Hydrophilic surface: 61.935

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.