MMsINC Database Search


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MMsINC code: MMs00752729

Type: Neutral
Formula: C₁₉H₂₄N₄

SMILES:

N(=C\c1ccccc1N)/CCCCC\N=C\c1ccccc1N

InChI:

InChI=1/C19H24N4/c20-18-10-4-2-8-16(18)14-22-12-6-1-7-13-23-15-17-9-3-5-11-19(17)21/h2-5,8-11,14-15H,1,6-7,12-13,20-21H2/b22-14+,23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1126 kcal/mol

Physical Properties
Molecular Weight: 308.429 g/mol	logS: -3.42805	SlogP: 3.5593	Reactive groups: 0

Topological Properties
Globularity: 0.0467222	Sterimol/B1: 2.65875	Sterimol/B2: 3.19302	Sterimol/B3: 4.50127
Sterimol/B4: 4.74144	Sterimol/L: 20.7835

Surface and Volume Properties
Accessible surface: 630.664	Positive charged surface: 459.835	Negative charged surface: 170.829	Volume: 326.375
Hydrophobic surface: 517.787	Hydrophilic surface: 112.877

Pharmacophoric Properties
Hydrogen bond donors: 2	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.