MMsINC Database Search


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MMsINC code: MMs03169375

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

N(=Nc1ccc(N2CCCCCC2)cc1)c1ccc(cc1)C#N

InChI:

InChI=1/C19H20N4/c20-15-16-5-7-17(8-6-16)21-22-18-9-11-19(12-10-18)23-13-3-1-2-4-14-23/h5-12H,1-4,13-14H2/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.452 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -4.51194	SlogP: 5.35408	Reactive groups: 0

Topological Properties
Globularity: 0.0396237	Sterimol/B1: 2.6196	Sterimol/B2: 3.69571	Sterimol/B3: 4.06489
Sterimol/B4: 5.23249	Sterimol/L: 20.2678

Surface and Volume Properties
Accessible surface: 583.862	Positive charged surface: 368.181	Negative charged surface: 215.681	Volume: 312.125
Hydrophobic surface: 497.034	Hydrophilic surface: 86.828

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.