MMsINC Database Search


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MMsINC code: MMs01058870

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O=C(NCCc1ccccc1)c1ccc(-n2c3ncccc3nc2)cc1

InChI:

InChI=1/C21H18N4O/c26-21(23-14-12-16-5-2-1-3-6-16)17-8-10-18(11-9-17)25-15-24-19-7-4-13-22-20(19)25/h1-11,13,15H,12,14H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.866 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -5.47687	SlogP: 3.39297	Reactive groups: 0

Topological Properties
Globularity: 0.0275416	Sterimol/B1: 3.17284	Sterimol/B2: 3.56602	Sterimol/B3: 4.51659
Sterimol/B4: 4.77873	Sterimol/L: 20.9377

Surface and Volume Properties
Accessible surface: 632.379	Positive charged surface: 387.976	Negative charged surface: 244.403	Volume: 337.875
Hydrophobic surface: 553.817	Hydrophilic surface: 78.562

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.