MMsINC Database Search


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MMsINC code: MMs02849896

Type: Neutral
Formula: C₁₉H₁₉Cl₂N₃O

SMILES:

ClCCN(CCCl)c1ccc(\N=C\c2[nH]c3c(cccc3)c2O)cc1

InChI:

InChI=1/C19H19Cl2N3O/c20-9-11-24(12-10-21)15-7-5-14(6-8-15)22-13-18-19(25)16-3-1-2-4-17(16)23-18/h1-8,13,23,25H,9-12H2/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.885 kcal/mol

Physical Properties
Molecular Weight: 376.287 g/mol	logS: -4.84846	SlogP: 4.9081	Reactive groups: 1

Topological Properties
Globularity: 0.0210674	Sterimol/B1: 2.8526	Sterimol/B2: 3.10302	Sterimol/B3: 4.59167
Sterimol/B4: 6.54558	Sterimol/L: 19.0317

Surface and Volume Properties
Accessible surface: 654.031	Positive charged surface: 339.157	Negative charged surface: 309.031	Volume: 346.125
Hydrophobic surface: 413.492	Hydrophilic surface: 240.539

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.