MMsINC Database Search


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MMsINC code: MMs02211552

Type: Neutral
Formula: C₂₂H₁₈N₄

SMILES:

n1cc2c(nc3c(c2)cccc3)c(C#N)c1NC(Cc1ccccc1)C

InChI:

InChI=1/C22H18N4/c1-15(11-16-7-3-2-4-8-16)25-22-19(13-23)21-18(14-24-22)12-17-9-5-6-10-20(17)26-21/h2-10,12,14-15H,11H2,1H3,(H,24,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8589 kcal/mol

Physical Properties
Molecular Weight: 338.414 g/mol	logS: -5.17719	SlogP: 4.69775	Reactive groups: 0

Topological Properties
Globularity: 0.114709	Sterimol/B1: 2.08112	Sterimol/B2: 4.1691	Sterimol/B3: 5.33099
Sterimol/B4: 8.3379	Sterimol/L: 16.0394

Surface and Volume Properties
Accessible surface: 611.449	Positive charged surface: 358.825	Negative charged surface: 240.432	Volume: 341.125
Hydrophobic surface: 496.65	Hydrophilic surface: 114.799

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.