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MMsINC code: MMs00325158

Type: Ionized
Formula: C₂₀H₂₂ClN₄O+

SMILES:

Clc1ccc(NC(=O)C[NH+]2CCC(CC2)c2[nH]c3c(n2)cccc3)cc1

InChI:

InChI=1/C20H21ClN4O/c21-15-5-7-16(8-6-15)22-19(26)13-25-11-9-14(10-12-25)20-23-17-3-1-2-4-18(17)24-20/h1-8,14H,9-13H2,(H,22,26)(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5221 kcal/mol

Physical Properties
Molecular Weight: 369.876 g/mol	logS: -4.70259	SlogP: 2.6173	Reactive groups: 0

Topological Properties
Globularity: 0.0306296	Sterimol/B1: 2.98208	Sterimol/B2: 3.32916	Sterimol/B3: 3.73194
Sterimol/B4: 6.31883	Sterimol/L: 21.7023

Surface and Volume Properties
Accessible surface: 656.036	Positive charged surface: 387.862	Negative charged surface: 268.174	Volume: 355
Hydrophobic surface: 557.758	Hydrophilic surface: 98.278

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

MMs00325157
ASINEX-ZINC04315248