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MMsINC code: MMs01816699

Type: Neutral
Formula: C₁₇H₁₉Cl₂N₅O₃

SMILES:

Clc1cc(Cl)ccc1Cn1c2c(nc1NCCCO)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C17H19Cl2N5O3/c1-22-14-13(15(26)23(2)17(22)27)24(16(21-14)20-6-3-7-25)9-10-4-5-11(18)8-12(10)19/h4-5,8,25H,3,6-7,9H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.71334 kcal/mol

Physical Properties
Molecular Weight: 412.277 g/mol	logS: -4.32224	SlogP: 2.9407	Reactive groups: 0

Topological Properties
Globularity: 0.0904191	Sterimol/B1: 2.2583	Sterimol/B2: 3.40179	Sterimol/B3: 4.93689
Sterimol/B4: 11.7606	Sterimol/L: 16.0365

Surface and Volume Properties
Accessible surface: 626.547	Positive charged surface: 413.484	Negative charged surface: 213.063	Volume: 353.375
Hydrophobic surface: 476.412	Hydrophilic surface: 150.135

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.