MMsINC Database Search


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MMsINC code: MMs02149942

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

O1CCOc2c1cc(NC(=O)c1cnn(c1CCC)-c1ccccc1)cc2

InChI:

InChI=1/C21H21N3O3/c1-2-6-18-17(14-22-24(18)16-7-4-3-5-8-16)21(25)23-15-9-10-19-20(13-15)27-12-11-26-19/h3-5,7-10,13-14H,2,6,11-12H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.39 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -4.78876	SlogP: 3.84827	Reactive groups: 0

Topological Properties
Globularity: 0.0351384	Sterimol/B1: 2.1328	Sterimol/B2: 3.22951	Sterimol/B3: 3.6002
Sterimol/B4: 8.23879	Sterimol/L: 19.21

Surface and Volume Properties
Accessible surface: 633.521	Positive charged surface: 424.7	Negative charged surface: 208.821	Volume: 347.5
Hydrophobic surface: 542.911	Hydrophilic surface: 90.61

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.