MMsINC Database Search


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MMsINC code: MMs03168855

Type: Neutral
Formula: C₁₈H₂₃N₃

SMILES:

N(CC)(CC)c1ccc(N=Nc2ccc(cc2)CC)cc1

InChI:

InChI=1/C18H23N3/c1-4-15-7-9-16(10-8-15)19-20-17-11-13-18(14-12-17)21(5-2)6-3/h7-14H,4-6H2,1-3H3/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4439 kcal/mol

Physical Properties
Molecular Weight: 281.403 g/mol	logS: -4.84865	SlogP: 5.51057	Reactive groups: 0

Topological Properties
Globularity: 0.0246925	Sterimol/B1: 2.3275	Sterimol/B2: 3.81645	Sterimol/B3: 3.81934
Sterimol/B4: 5.056	Sterimol/L: 18.2909

Surface and Volume Properties
Accessible surface: 583.063	Positive charged surface: 378.092	Negative charged surface: 204.971	Volume: 308.25
Hydrophobic surface: 500.791	Hydrophilic surface: 82.272

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.