MMsINC Database Search


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MMsINC code: MMs00139152

Type: Neutral
Formula: C₁₈H₁₇N₃

SMILES:

n1(c2c(cccc2)c(C#N)c1CNc1cc(ccc1)C)C

InChI:

InChI=1/C18H17N3/c1-13-6-5-7-14(10-13)20-12-18-16(11-19)15-8-3-4-9-17(15)21(18)2/h3-10,20H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4179 kcal/mol

Physical Properties
Molecular Weight: 275.355 g/mol	logS: -4.11092	SlogP: 4.5961	Reactive groups: 0

Topological Properties
Globularity: 0.101685	Sterimol/B1: 2.25195	Sterimol/B2: 4.58541	Sterimol/B3: 5.36317
Sterimol/B4: 6.01716	Sterimol/L: 15.9901

Surface and Volume Properties
Accessible surface: 545.327	Positive charged surface: 314.126	Negative charged surface: 225.517	Volume: 287.375
Hydrophobic surface: 458.512	Hydrophilic surface: 86.815

Pharmacophoric Properties
Hydrogen bond donors: 1	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.