MMsINC Database Search


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MMsINC code: MMs02443623

Type: Neutral
Formula: C₂₁H₂₀N₄

SMILES:

n1c(C)c(-c2ccc(cc2)\C=C/C=C\c2ccccc2)c(nc1N)N

InChI:

InChI=1/C21H20N4/c1-15-19(20(22)25-21(23)24-15)18-13-11-17(12-14-18)10-6-5-9-16-7-3-2-4-8-16/h2-14H,1H3,(H4,22,23,24,25)/b9-5-,10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3614 kcal/mol

Physical Properties
Molecular Weight: 328.419 g/mol	logS: -7.38917	SlogP: 4.34302	Reactive groups: 0

Topological Properties
Globularity: 0.0667905	Sterimol/B1: 2.26378	Sterimol/B2: 2.46207	Sterimol/B3: 5.63644
Sterimol/B4: 6.74792	Sterimol/L: 19.3328

Surface and Volume Properties
Accessible surface: 611.805	Positive charged surface: 385.865	Negative charged surface: 225.128	Volume: 332.375
Hydrophobic surface: 442.457	Hydrophilic surface: 169.348

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.