MMsINC Database Search


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MMsINC code: MMs00522891

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O=C(Nc1n(nc(c1)C)Cc1c2c(ccc1)cccc2)c1cccnc1

InChI:

InChI=1/C21H18N4O/c1-15-12-20(23-21(26)17-9-5-11-22-13-17)25(24-15)14-18-8-4-7-16-6-2-3-10-19(16)18/h2-13H,14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.825 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -4.69721	SlogP: 4.30672	Reactive groups: 0

Topological Properties
Globularity: 0.0676667	Sterimol/B1: 2.26618	Sterimol/B2: 2.49273	Sterimol/B3: 4.53202
Sterimol/B4: 9.72694	Sterimol/L: 16.8579

Surface and Volume Properties
Accessible surface: 597.78	Positive charged surface: 354.222	Negative charged surface: 233.586	Volume: 336.25
Hydrophobic surface: 535.272	Hydrophilic surface: 62.508

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.