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MMsINC code: MMs00269657

Type: Ionized
Formula: C₁₉H₂₃ClN₅O₃+

SMILES:

Clc1cc(ccc1)Cn1c2c(nc1C[NH+]1CCOCC1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C19H22ClN5O3/c1-22-17-16(18(26)23(2)19(22)27)25(11-13-4-3-5-14(20)10-13)15(21-17)12-24-6-8-28-9-7-24/h3-5,10H,6-9,11-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6862 kcal/mol

Physical Properties
Molecular Weight: 404.878 g/mol	logS: -3.16088	SlogP: 1.1745	Reactive groups: 0

Topological Properties
Globularity: 0.156905	Sterimol/B1: 1.969	Sterimol/B2: 4.10517	Sterimol/B3: 5.3851
Sterimol/B4: 7.90187	Sterimol/L: 14.8275

Surface and Volume Properties
Accessible surface: 599.313	Positive charged surface: 435.354	Negative charged surface: 163.958	Volume: 370
Hydrophobic surface: 483.374	Hydrophilic surface: 115.939

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00269656
ASINEX-ZINC02345852