MMsINC Database Search


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MMsINC code: MMs03107869

Type: Neutral
Formula: C₂₁H₁₈N₄

SMILES:

n1c(nc2c(cccc2)c1NCc1cccnc1)-c1ccccc1C

InChI:

InChI=1/C21H18N4/c1-15-7-2-3-9-17(15)21-24-19-11-5-4-10-18(19)20(25-21)23-14-16-8-6-12-22-13-16/h2-13H,14H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1077 kcal/mol

Physical Properties
Molecular Weight: 326.403 g/mol	logS: -5.91148	SlogP: 4.87872	Reactive groups: 0

Topological Properties
Globularity: 0.076021	Sterimol/B1: 2.53944	Sterimol/B2: 4.67352	Sterimol/B3: 5.77745
Sterimol/B4: 6.89523	Sterimol/L: 16.1331

Surface and Volume Properties
Accessible surface: 598.782	Positive charged surface: 368.757	Negative charged surface: 219.724	Volume: 329
Hydrophobic surface: 547.858	Hydrophilic surface: 50.924

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.