MMsINC Database Search


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MMsINC code: MMs03739980

Type: Neutral
Formula: C₂₁H₁₉N₃

SMILES:

n1c(C)c(c(-c2ccc(cc2)CC)c(C#N)c1N)-c1ccccc1

InChI:

InChI=1/C21H19N3/c1-3-15-9-11-17(12-10-15)20-18(13-22)21(23)24-14(2)19(20)16-7-5-4-6-8-16/h4-12H,3H2,1-2H3,(H2,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4455 kcal/mol

Physical Properties
Molecular Weight: 313.404 g/mol	logS: -6.6651	SlogP: 4.74027	Reactive groups: 0

Topological Properties
Globularity: 0.112768	Sterimol/B1: 2.9061	Sterimol/B2: 4.17964	Sterimol/B3: 5.55493
Sterimol/B4: 7.23798	Sterimol/L: 14.7415

Surface and Volume Properties
Accessible surface: 567.042	Positive charged surface: 364.769	Negative charged surface: 200.203	Volume: 325.375
Hydrophobic surface: 408.826	Hydrophilic surface: 158.216

Pharmacophoric Properties
Hydrogen bond donors: 1	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.