MMsINC Database Search


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MMsINC code: MMs00113955

Type: Neutral
Formula: C₂₁H₁₈N₄

SMILES:

n1c(nc2c(cccc2)c1NC(C)c1ccccc1)-c1cccnc1

InChI:

InChI=1/C21H18N4/c1-15(16-8-3-2-4-9-16)23-21-18-11-5-6-12-19(18)24-20(25-21)17-10-7-13-22-14-17/h2-15H,1H3,(H,23,24,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9164 kcal/mol

Physical Properties
Molecular Weight: 326.403 g/mol	logS: -5.76477	SlogP: 4.9604	Reactive groups: 0

Topological Properties
Globularity: 0.0551199	Sterimol/B1: 2.10694	Sterimol/B2: 4.61453	Sterimol/B3: 5.14949
Sterimol/B4: 8.31906	Sterimol/L: 16.2354

Surface and Volume Properties
Accessible surface: 592.358	Positive charged surface: 351.536	Negative charged surface: 230.528	Volume: 329.25
Hydrophobic surface: 523.904	Hydrophilic surface: 68.454

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.