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MMsINC code: MMs00370145

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(Nc1cc(nc2c1cccc2)N(C)C)CCc1ccccc1

InChI:

InChI=1/C20H21N3O/c1-23(2)19-14-18(16-10-6-7-11-17(16)21-19)22-20(24)13-12-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5786 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.12547	SlogP: 3.87207	Reactive groups: 0

Topological Properties
Globularity: 0.0343462	Sterimol/B1: 2.3677	Sterimol/B2: 3.39798	Sterimol/B3: 3.66684
Sterimol/B4: 9.84514	Sterimol/L: 17.1497

Surface and Volume Properties
Accessible surface: 600.971	Positive charged surface: 413.131	Negative charged surface: 183.004	Volume: 326
Hydrophobic surface: 550.83	Hydrophilic surface: 50.141

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.