MMsINC Database Search


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MMsINC code: MMs02410195

Type: Neutral
Formula: C₂₁H₂₂Cl₂N₄

SMILES:

ClCCN(CCCl)c1cc(C)c(cc1)\C=N\Nc1c2ncccc2ccc1

InChI:

InChI=1/C21H22Cl2N4/c1-16-14-19(27(12-9-22)13-10-23)8-7-18(16)15-25-26-20-6-2-4-17-5-3-11-24-21(17)20/h2-8,11,14-15,26H,9-10,12-13H2,1H3/b25-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.286 kcal/mol

Physical Properties
Molecular Weight: 401.341 g/mol	logS: -5.52734	SlogP: 5.27322	Reactive groups: 1

Topological Properties
Globularity: 0.0210061	Sterimol/B1: 3.31325	Sterimol/B2: 3.32461	Sterimol/B3: 4.5773
Sterimol/B4: 6.11637	Sterimol/L: 19.9529

Surface and Volume Properties
Accessible surface: 675.615	Positive charged surface: 379.199	Negative charged surface: 291.132	Volume: 379.375
Hydrophobic surface: 470.075	Hydrophilic surface: 205.54

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.