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MMsINC code: MMs02365298

Type: Neutral
Formula: C₂₀H₂₂Cl₂N₄O

SMILES:

ClCCN(Cc1cc(Nc2ncnc3c2cccc3)ccc1OC)CCCl

InChI:

InChI=1/C20H22Cl2N4O/c1-27-19-7-6-16(12-15(19)13-26(10-8-21)11-9-22)25-20-17-4-2-3-5-18(17)23-14-24-20/h2-7,12,14H,8-11,13H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.825 kcal/mol

Physical Properties
Molecular Weight: 405.329 g/mol	logS: -5.51839	SlogP: 4.928	Reactive groups: 1

Topological Properties
Globularity: 0.0312675	Sterimol/B1: 2.10624	Sterimol/B2: 2.75759	Sterimol/B3: 3.64331
Sterimol/B4: 9.84558	Sterimol/L: 17.5984

Surface and Volume Properties
Accessible surface: 652.521	Positive charged surface: 385.446	Negative charged surface: 261.786	Volume: 372.375
Hydrophobic surface: 439.474	Hydrophilic surface: 213.047

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02365299
NCID-ZINC01757183