MMsINC Database Search


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MMsINC code: MMs01673421

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O(CCNc1nc(nc2c1cccc2)-c1cccnc1)c1ccccc1

InChI:

InChI=1/C21H18N4O/c1-2-8-17(9-3-1)26-14-13-23-21-18-10-4-5-11-19(18)24-20(25-21)16-7-6-12-22-15-16/h1-12,15H,13-14H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4859 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -5.51438	SlogP: 4.1827	Reactive groups: 0

Topological Properties
Globularity: 0.037114	Sterimol/B1: 3.45782	Sterimol/B2: 3.46072	Sterimol/B3: 5.23243
Sterimol/B4: 7.50281	Sterimol/L: 18.5293

Surface and Volume Properties
Accessible surface: 629.382	Positive charged surface: 391.825	Negative charged surface: 225.945	Volume: 332.75
Hydrophobic surface: 562.768	Hydrophilic surface: 66.614

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.