MMsINC Database Search


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MMsINC code: MMs01670267

Type: Neutral
Formula: C₂₀H₁₈N₆

SMILES:

n1n(cc(\C=N\n2c(nnc2C)C)c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H18N6/c1-15-22-23-16(2)26(15)21-13-18-14-25(19-11-7-4-8-12-19)24-20(18)17-9-5-3-6-10-17/h3-14H,1-2H3/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0451 kcal/mol

Physical Properties
Molecular Weight: 342.406 g/mol	logS: -4.4182	SlogP: 3.62984	Reactive groups: 0

Topological Properties
Globularity: 0.125379	Sterimol/B1: 2.02642	Sterimol/B2: 2.82735	Sterimol/B3: 7.09962
Sterimol/B4: 7.6974	Sterimol/L: 16.1022

Surface and Volume Properties
Accessible surface: 608.303	Positive charged surface: 320.344	Negative charged surface: 287.959	Volume: 339.25
Hydrophobic surface: 526.302	Hydrophilic surface: 82.001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.