MMsINC Database Search


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MMsINC code: MMs02313356

Type: Neutral
Formula: C₂₁H₂₀N₄

SMILES:

n1c(nc(nc1-c1ccccc1)N(CC=C)CC=C)-c1ccccc1

InChI:

InChI=1/C21H20N4/c1-3-15-25(16-4-2)21-23-19(17-11-7-5-8-12-17)22-20(24-21)18-13-9-6-10-14-18/h3-14H,1-2,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8179 kcal/mol

Physical Properties
Molecular Weight: 328.419 g/mol	logS: -7.34313	SlogP: 4.384	Reactive groups: 0

Topological Properties
Globularity: 0.0768144	Sterimol/B1: 2.46627	Sterimol/B2: 2.57465	Sterimol/B3: 5.50206
Sterimol/B4: 9.35542	Sterimol/L: 14.4573

Surface and Volume Properties
Accessible surface: 600.649	Positive charged surface: 329.149	Negative charged surface: 261.564	Volume: 342.5
Hydrophobic surface: 469.314	Hydrophilic surface: 131.335

Pharmacophoric Properties
Hydrogen bond donors: 0	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.