MMsINC Database Search


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MMsINC code: MMs00505491

Type: Neutral
Formula: C₁₇H₁₈N₂

SMILES:

n1c2c(n(c1)Cc1c(cc(cc1C)C)C)cccc2

InChI:

InChI=1/C17H18N2/c1-12-8-13(2)15(14(3)9-12)10-19-11-18-16-6-4-5-7-17(16)19/h4-9,11H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2164 kcal/mol

Physical Properties
Molecular Weight: 250.345 g/mol	logS: -4.88825	SlogP: 4.27626	Reactive groups: 0

Topological Properties
Globularity: 0.120934	Sterimol/B1: 3.39005	Sterimol/B2: 4.27837	Sterimol/B3: 4.50791
Sterimol/B4: 4.95816	Sterimol/L: 15.0365

Surface and Volume Properties
Accessible surface: 490.936	Positive charged surface: 300.126	Negative charged surface: 190.81	Volume: 266.375
Hydrophobic surface: 457.04	Hydrophilic surface: 33.896

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.