MMsINC Database Search


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MMsINC code: MMs00900230

Type: Neutral
Formula: C₂₂H₂₀N₄

SMILES:

n1cnc2n(cc(c2c1NCC=C)-c1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C22H20N4/c1-3-12-23-21-20-19(17-9-5-4-6-10-17)14-26(22(20)25-15-24-21)18-11-7-8-16(2)13-18/h3-11,13-15H,1,12H2,2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5631 kcal/mol

Physical Properties
Molecular Weight: 340.43 g/mol	logS: -7.03682	SlogP: 4.99382	Reactive groups: 0

Topological Properties
Globularity: 0.0661904	Sterimol/B1: 2.40044	Sterimol/B2: 4.78041	Sterimol/B3: 4.92831
Sterimol/B4: 7.08226	Sterimol/L: 17.0939

Surface and Volume Properties
Accessible surface: 620.729	Positive charged surface: 386.395	Negative charged surface: 229.778	Volume: 347.375
Hydrophobic surface: 506.333	Hydrophilic surface: 114.396

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.