MMsINC Database Search


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MMsINC code: MMs03523322

Type: Neutral
Formula: C₂₁H₂₀N₄

SMILES:

n1cnc2n(Cc3ccccc3)c(cc2c1NCc1ccccc1)C

InChI:

InChI=1/C21H20N4/c1-16-12-19-20(22-13-17-8-4-2-5-9-17)23-15-24-21(19)25(16)14-18-10-6-3-7-11-18/h2-12,15H,13-14H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1263 kcal/mol

Physical Properties
Molecular Weight: 328.419 g/mol	logS: -5.66562	SlogP: 4.93292	Reactive groups: 0

Topological Properties
Globularity: 0.0956851	Sterimol/B1: 2.27882	Sterimol/B2: 2.97426	Sterimol/B3: 5.15193
Sterimol/B4: 8.13227	Sterimol/L: 17.2184

Surface and Volume Properties
Accessible surface: 610.752	Positive charged surface: 385.8	Negative charged surface: 219.388	Volume: 339.875
Hydrophobic surface: 529.511	Hydrophilic surface: 81.241

Pharmacophoric Properties
Hydrogen bond donors: 1	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.