MMsINC Database Search


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MMsINC code: MMs01207208

Type: Neutral
Formula: C₂₂H₁₇Cl₂N₃

SMILES:

Clc1ccccc1-c1nc(NC(C)c2ccccc2)c2c(n1)cc(Cl)cc2

InChI:

InChI=1/C22H17Cl2N3/c1-14(15-7-3-2-4-8-15)25-22-18-12-11-16(23)13-20(18)26-21(27-22)17-9-5-6-10-19(17)24/h2-14H,1H3,(H,25,26,27)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8453 kcal/mol

Physical Properties
Molecular Weight: 394.305 g/mol	logS: -8.49149	SlogP: 6.8722	Reactive groups: 0

Topological Properties
Globularity: 0.0540204	Sterimol/B1: 2.10973	Sterimol/B2: 4.6705	Sterimol/B3: 5.15461
Sterimol/B4: 9.64742	Sterimol/L: 16.297

Surface and Volume Properties
Accessible surface: 626.922	Positive charged surface: 290.745	Negative charged surface: 324.824	Volume: 363
Hydrophobic surface: 577.957	Hydrophilic surface: 48.965

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.