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MMsINC code: MMs00843500

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(NCCC(C)C)c1cc(nc2c1cccc2)Nc1ccccc1

InChI:

InChI=1/C21H23N3O/c1-15(2)12-13-22-21(25)18-14-20(23-16-8-4-3-5-9-16)24-19-11-7-6-10-17(18)19/h3-11,14-15H,12-13H2,1-2H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8754 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -5.61055	SlogP: 4.7543	Reactive groups: 0

Topological Properties
Globularity: 0.0249629	Sterimol/B1: 2.36101	Sterimol/B2: 3.75645	Sterimol/B3: 5.4508
Sterimol/B4: 6.97457	Sterimol/L: 18.3665

Surface and Volume Properties
Accessible surface: 627.462	Positive charged surface: 396.637	Negative charged surface: 225.36	Volume: 342
Hydrophobic surface: 519.052	Hydrophilic surface: 108.41

Pharmacophoric Properties
Hydrogen bond donors: 2	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.