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MMsINC code: MMs02039557

Type: Neutral
Formula: C₁₉H₁₉Cl₂N₃

SMILES:

Clc1cc(ccc1Cl)CN1CC(CCC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H19Cl2N3/c20-15-8-7-13(10-16(15)21)11-24-9-3-4-14(12-24)19-22-17-5-1-2-6-18(17)23-19/h1-2,5-8,10,14H,3-4,9,11-12H2,(H,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5982 kcal/mol

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

Topological Properties
Globularity: 0.0535198	Sterimol/B1: 2.80156	Sterimol/B2: 4.06532	Sterimol/B3: 4.3997
Sterimol/B4: 4.45484	Sterimol/L: 19.1233

Surface and Volume Properties
Accessible surface: 611.596	Positive charged surface: 325.623	Negative charged surface: 285.974	Volume: 332.875
Hydrophobic surface: 565.516	Hydrophilic surface: 46.08

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

MMs02039558
IFLAB-ZINC04315388