MMsINC Database Search


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MMsINC code: MMs03168860

Type: Neutral
Formula: C₁₆H₁₉N₃

SMILES:

N(C)(C)c1cc(C)c(N=Nc2cc(ccc2)C)cc1

InChI:

InChI=1/C16H19N3/c1-12-6-5-7-14(10-12)17-18-16-9-8-15(19(3)4)11-13(16)2/h5-11H,1-4H3/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7624 kcal/mol

Physical Properties
Molecular Weight: 253.349 g/mol	logS: -3.83948	SlogP: 4.78484	Reactive groups: 0

Topological Properties
Globularity: 0.00906176	Sterimol/B1: 2.36314	Sterimol/B2: 2.5127	Sterimol/B3: 2.51919
Sterimol/B4: 6.62439	Sterimol/L: 16.7046

Surface and Volume Properties
Accessible surface: 531.435	Positive charged surface: 360.937	Negative charged surface: 170.498	Volume: 272.875
Hydrophobic surface: 530.971	Hydrophilic surface: 0.46399999999994

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.