MMsINC Database Search


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MMsINC code: MMs00269758

Type: Neutral
Formula: C₁₉H₂₂N₄

SMILES:

n1ccc(cc1)CNc1cc2ncn(c2cc1)C1CCCCC1

InChI:

InChI=1/C19H22N4/c1-2-4-17(5-3-1)23-14-22-18-12-16(6-7-19(18)23)21-13-15-8-10-20-11-9-15/h6-12,14,17,21H,1-5,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2811 kcal/mol

Physical Properties
Molecular Weight: 306.413 g/mol	logS: -3.47595	SlogP: 4.9105	Reactive groups: 0

Topological Properties
Globularity: 0.0542395	Sterimol/B1: 2.6543	Sterimol/B2: 3.62504	Sterimol/B3: 3.62547
Sterimol/B4: 5.22144	Sterimol/L: 18.6181

Surface and Volume Properties
Accessible surface: 576.824	Positive charged surface: 426.659	Negative charged surface: 150.165	Volume: 316.25
Hydrophobic surface: 514.889	Hydrophilic surface: 61.935

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.