MMsINC Database Search


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MMsINC code: MMs03701054

Type: Neutral
Formula: C₁₇H₂₀N₄

SMILES:

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

InChI:

InChI=1/C17H20N4/c1-5-14-11(2)20-17(19)15(10-18)16(14)12-6-8-13(9-7-12)21(3)4/h6-9H,5H2,1-4H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.045 kcal/mol

Physical Properties
Molecular Weight: 280.375 g/mol	logS: -3.85268	SlogP: 3.13927	Reactive groups: 0

Topological Properties
Globularity: 0.106085	Sterimol/B1: 2.21755	Sterimol/B2: 2.48569	Sterimol/B3: 4.84843
Sterimol/B4: 8.33502	Sterimol/L: 14.2666

Surface and Volume Properties
Accessible surface: 526.465	Positive charged surface: 378.169	Negative charged surface: 147.489	Volume: 291.875
Hydrophobic surface: 370.072	Hydrophilic surface: 156.393

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.