MMsINC Database Search


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MMsINC code: MMs02101385

Type: Neutral
Formula: C₂₀H₁₉N₅

SMILES:

n1c(-c2ccccc2)c(C#N)c(nc1-c1ncccc1)N(CC)CC

InChI:

InChI=1/C20H19N5/c1-3-25(4-2)20-16(14-21)18(15-10-6-5-7-11-15)23-19(24-20)17-12-8-9-13-22-17/h5-13H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.501 kcal/mol

Physical Properties
Molecular Weight: 329.407 g/mol	logS: -5.32326	SlogP: 3.92348	Reactive groups: 0

Topological Properties
Globularity: 0.140839	Sterimol/B1: 2.39195	Sterimol/B2: 2.60316	Sterimol/B3: 6.079
Sterimol/B4: 10.9289	Sterimol/L: 13.8556

Surface and Volume Properties
Accessible surface: 599.316	Positive charged surface: 371.825	Negative charged surface: 223.893	Volume: 333.125
Hydrophobic surface: 470.558	Hydrophilic surface: 128.758

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.