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MMsINC code: MMs00388393

Type: Neutral
Formula: C₁₉H₁₉Cl₂N₃

SMILES:

Clc1ccc(cc1)CN1CCC(CC1)c1[nH]c2c(n1)cc(Cl)cc2

InChI:

InChI=1/C19H19Cl2N3/c20-15-3-1-13(2-4-15)12-24-9-7-14(8-10-24)19-22-17-6-5-16(21)11-18(17)23-19/h1-6,11,14H,7-10,12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0793 kcal/mol

Physical Properties
Molecular Weight: 360.288 g/mol	logS: -5.23274	SlogP: 5.5157	Reactive groups: 0

Topological Properties
Globularity: 0.0664837	Sterimol/B1: 2.60703	Sterimol/B2: 4.5972	Sterimol/B3: 4.85135
Sterimol/B4: 5.21397	Sterimol/L: 19.3122

Surface and Volume Properties
Accessible surface: 606.209	Positive charged surface: 323.612	Negative charged surface: 282.597	Volume: 332.125
Hydrophobic surface: 563.033	Hydrophilic surface: 43.176

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00388394
ASINEX-ZINC04861755