MMsINC Database Search


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MMsINC code: MMs01815986

Type: Neutral
Formula: C₂₃H₁₈N₄

SMILES:

n1c2nc3c(nc2n(Cc2ccc(cc2)C)c1-c1ccccc1)cccc3

InChI:

InChI=1/C23H18N4/c1-16-11-13-17(14-12-16)15-27-22(18-7-3-2-4-8-18)26-21-23(27)25-20-10-6-5-9-19(20)24-21/h2-14H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.357 kcal/mol

Physical Properties
Molecular Weight: 350.425 g/mol	logS: -8.39939	SlogP: 5.26962	Reactive groups: 0

Topological Properties
Globularity: 0.11214	Sterimol/B1: 2.09334	Sterimol/B2: 2.52331	Sterimol/B3: 5.04618
Sterimol/B4: 9.70316	Sterimol/L: 15.652

Surface and Volume Properties
Accessible surface: 605.862	Positive charged surface: 348.367	Negative charged surface: 257.495	Volume: 346.375
Hydrophobic surface: 533.289	Hydrophilic surface: 72.573

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.