MMsINC Database Search


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MMsINC code: MMs03773919

Type: Neutral
Formula: C₂₀H₁₇N₃

SMILES:

n1c(C)c(c(-c2ccccc2C)c(C#N)c1N)-c1ccccc1

InChI:

InChI=1/C20H17N3/c1-13-8-6-7-11-16(13)19-17(12-21)20(22)23-14(2)18(19)15-9-4-3-5-10-15/h3-11H,1-2H3,(H2,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1968 kcal/mol

Physical Properties
Molecular Weight: 299.377 g/mol	logS: -6.14988	SlogP: 4.48632	Reactive groups: 0

Topological Properties
Globularity: 0.306527	Sterimol/B1: 2.26912	Sterimol/B2: 4.18855	Sterimol/B3: 6.14806
Sterimol/B4: 6.90912	Sterimol/L: 12.5793

Surface and Volume Properties
Accessible surface: 530.118	Positive charged surface: 320.12	Negative charged surface: 209.6	Volume: 309.25
Hydrophobic surface: 393.981	Hydrophilic surface: 136.137

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.