MMsINC Database Search


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MMsINC code: MMs03107853

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O(C)c1ccccc1CNc1ncnc2c1cc(cc2)-c1cccnc1

InChI:

InChI=1/C21H18N4O/c1-26-20-7-3-2-5-17(20)13-23-21-18-11-15(16-6-4-10-22-12-16)8-9-19(18)24-14-25-21/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)=97.2532 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -5.22866	SlogP: 4.5789	Reactive groups: 0

Topological Properties
Globularity: 0.12584	Sterimol/B1: 2.41847	Sterimol/B2: 5.24352	Sterimol/B3: 7.32066
Sterimol/B4: 7.91345	Sterimol/L: 14.7889

Surface and Volume Properties
Accessible surface: 616.278	Positive charged surface: 415.534	Negative charged surface: 185.349	Volume: 335.5
Hydrophobic surface: 520.116	Hydrophilic surface: 96.162

Pharmacophoric Properties
Hydrogen bond donors: 1	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.