MMsINC Database Search


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MMsINC code: MMs03107826

Type: Neutral
Formula: C₂₁H₁₈N₄

SMILES:

n1cnc2c(cc(cc2)-c2ccccc2C)c1NCc1cccnc1

InChI:

InChI=1/C21H18N4/c1-15-5-2-3-7-18(15)17-8-9-20-19(11-17)21(25-14-24-20)23-13-16-6-4-10-22-12-16/h2-12,14H,13H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3076 kcal/mol

Physical Properties
Molecular Weight: 326.403 g/mol	logS: -5.6522	SlogP: 4.87872	Reactive groups: 0

Topological Properties
Globularity: 0.109533	Sterimol/B1: 2.33812	Sterimol/B2: 4.10332	Sterimol/B3: 5.51889
Sterimol/B4: 8.05841	Sterimol/L: 13.9755

Surface and Volume Properties
Accessible surface: 592.399	Positive charged surface: 387.012	Negative charged surface: 198.28	Volume: 327.75
Hydrophobic surface: 495.994	Hydrophilic surface: 96.405

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.