MMsINC Database Search


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MMsINC code: MMs01747809

Type: Neutral
Formula: C₂₀H₁₆N₄

SMILES:

n1c(nc2c(cccc2)c1Nc1ccc(cc1)C)-c1ncccc1

InChI:

InChI=1/C20H16N4/c1-14-9-11-15(12-10-14)22-19-16-6-2-3-7-17(16)23-20(24-19)18-8-4-5-13-21-18/h2-13H,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.914 kcal/mol

Physical Properties
Molecular Weight: 312.376 g/mol	logS: -5.93624	SlogP: 4.74382	Reactive groups: 0

Topological Properties
Globularity: 0.0254476	Sterimol/B1: 2.72182	Sterimol/B2: 2.98097	Sterimol/B3: 5.71748
Sterimol/B4: 7.81759	Sterimol/L: 14.899

Surface and Volume Properties
Accessible surface: 561.443	Positive charged surface: 339.279	Negative charged surface: 217.296	Volume: 307.75
Hydrophobic surface: 508.714	Hydrophilic surface: 52.729

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

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Ions/Tautomers related molecules: no related molecules available.