MMsINC Database Search


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MMsINC code: MMs02756260

Type: Neutral
Formula: C₂₁H₁₈N₄

SMILES:

n1c(nc2c(c(ccc2)C)c1NCc1cccnc1)-c1ccccc1

InChI:

InChI=1/C21H18N4/c1-15-7-5-11-18-19(15)21(23-14-16-8-6-12-22-13-16)25-20(24-18)17-9-3-2-4-10-17/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)=106.953 kcal/mol

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

Topological Properties
Globularity: 0.0404476	Sterimol/B1: 3.43601	Sterimol/B2: 3.77251	Sterimol/B3: 4.69554
Sterimol/B4: 8.17246	Sterimol/L: 16.5296

Surface and Volume Properties
Accessible surface: 586.502	Positive charged surface: 357.845	Negative charged surface: 217.808	Volume: 326.125
Hydrophobic surface: 531.367	Hydrophilic surface: 55.135

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.