MMsINC Database Search


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MMsINC code: MMs02696921

Type: Neutral
Formula: C₂₀H₁₈N₄

SMILES:

n1ccccc1Nc1nc2c(n1Cc1ccc(cc1)C)cccc2

InChI:

InChI=1/C20H18N4/c1-15-9-11-16(12-10-15)14-24-18-7-3-2-6-17(18)22-20(24)23-19-8-4-5-13-21-19/h2-13H,14H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4733 kcal/mol

Physical Properties
Molecular Weight: 314.392 g/mol	logS: -5.21559	SlogP: 4.79802	Reactive groups: 0

Topological Properties
Globularity: 0.123466	Sterimol/B1: 2.15802	Sterimol/B2: 2.18284	Sterimol/B3: 5.44672
Sterimol/B4: 10.1075	Sterimol/L: 14.4287

Surface and Volume Properties
Accessible surface: 578.922	Positive charged surface: 355.991	Negative charged surface: 222.931	Volume: 317.625
Hydrophobic surface: 526.661	Hydrophilic surface: 52.261

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.