MMsINC Database Search


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MMsINC code: MMs01750631

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O=C1CC(Cc2nc(ncc12)N1CCc2c1cccc2)c1ccccc1

InChI:

InChI=1/C22H19N3O/c26-21-13-17(15-6-2-1-3-7-15)12-19-18(21)14-23-22(24-19)25-11-10-16-8-4-5-9-20(16)25/h1-9,14,17H,10-13H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9935 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -5.05217	SlogP: 4.08344	Reactive groups: 0

Topological Properties
Globularity: 0.0449608	Sterimol/B1: 3.57144	Sterimol/B2: 3.70228	Sterimol/B3: 3.91627
Sterimol/B4: 7.81235	Sterimol/L: 16.3161

Surface and Volume Properties
Accessible surface: 601.13	Positive charged surface: 383.302	Negative charged surface: 217.828	Volume: 335.375
Hydrophobic surface: 533.176	Hydrophilic surface: 67.954

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.