MMsINC Database Search


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MMsINC code: MMs02819200

Type: Neutral
Formula: C₂₂H₁₈Cl₂N₄

SMILES:

Clc1cc(ccc1Cl)-c1c(nc(nc1N)N)CCc1c2c(ccc1)cccc2

InChI:

InChI=1/C22H18Cl2N4/c23-17-10-8-15(12-18(17)24)20-19(27-22(26)28-21(20)25)11-9-14-6-3-5-13-4-1-2-7-16(13)14/h1-8,10,12H,9,11H2,(H4,25,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2778 kcal/mol

Physical Properties
Molecular Weight: 409.32 g/mol	logS: -8.43266	SlogP: 5.55314	Reactive groups: 0

Topological Properties
Globularity: 0.0703561	Sterimol/B1: 3.64067	Sterimol/B2: 4.66079	Sterimol/B3: 5.31104
Sterimol/B4: 8.69531	Sterimol/L: 14.8296

Surface and Volume Properties
Accessible surface: 639.735	Positive charged surface: 318.878	Negative charged surface: 309.828	Volume: 370.875
Hydrophobic surface: 476.828	Hydrophilic surface: 162.907

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.