MMsINC Database Search


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MMsINC code: MMs00688631

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(C)c1cc(ccc1OC)CNc1nc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C23H21N3O2/c1-27-20-13-12-16(14-21(20)28-2)15-24-23-18-10-6-7-11-19(18)25-22(26-23)17-8-4-3-5-9-17/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)=100.778 kcal/mol

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

Topological Properties
Globularity: 0.1052	Sterimol/B1: 2.28615	Sterimol/B2: 5.67167	Sterimol/B3: 7.2593
Sterimol/B4: 7.53084	Sterimol/L: 18.5003

Surface and Volume Properties
Accessible surface: 673.878	Positive charged surface: 442.451	Negative charged surface: 221.285	Volume: 367.125
Hydrophobic surface: 613.302	Hydrophilic surface: 60.576

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.