MMsINC Database Search


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MMsINC code: MMs03088514

Type: Neutral
Formula: C₂₂H₁₈N₆

SMILES:

n12ncc(c1N=CC(n1nc(cc1C)C)=C2c1ccccc1)-c1ncccc1

InChI:

InChI=1/C22H18N6/c1-15-12-16(2)27(26-15)20-14-24-22-18(19-10-6-7-11-23-19)13-25-28(22)21(20)17-8-4-3-5-9-17/h3-14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.21 kcal/mol

Physical Properties
Molecular Weight: 366.428 g/mol	logS: -4.6249	SlogP: 4.16573	Reactive groups: 0

Topological Properties
Globularity: 0.0744909	Sterimol/B1: 2.29463	Sterimol/B2: 3.95653	Sterimol/B3: 5.79657
Sterimol/B4: 7.04934	Sterimol/L: 17.1181

Surface and Volume Properties
Accessible surface: 619.686	Positive charged surface: 394.433	Negative charged surface: 225.254	Volume: 357
Hydrophobic surface: 560.885	Hydrophilic surface: 58.801

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.