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MMsINC code: MMs02039365

Type: Neutral
Formula: C₁₉H₁₉Cl₂N₃

SMILES:

Clc1cc(ccc1Cl)CN1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H19Cl2N3/c20-15-6-5-13(11-16(15)21)12-24-9-7-14(8-10-24)19-22-17-3-1-2-4-18(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)=54.0524 kcal/mol

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

Topological Properties
Globularity: 0.0712315	Sterimol/B1: 3.39459	Sterimol/B2: 3.68181	Sterimol/B3: 5.15472
Sterimol/B4: 6.12103	Sterimol/L: 18.105

Surface and Volume Properties
Accessible surface: 608.659	Positive charged surface: 326.087	Negative charged surface: 282.572	Volume: 329.375
Hydrophobic surface: 562.036	Hydrophilic surface: 46.623

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

MMs02039367
IFLAB-ZINC04315280