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MMsINC code: MMs01829628

Type: Tautomer
Formula: C₂₀H₂₄ClN₅

SMILES:

Clc1cc2c3ncnc(N4CCN(CC4)C4CCCCC4)c3[nH]c2cc1

InChI:

InChI=1/C20H24ClN5/c21-14-6-7-17-16(12-14)18-19(24-17)20(23-13-22-18)26-10-8-25(9-11-26)15-4-2-1-3-5-15/h6-7,12-13,15,24H,1-5,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.019 kcal/mol

Physical Properties
Molecular Weight: 369.9 g/mol	logS: -4.88395	SlogP: 4.2192	Reactive groups: 0

Topological Properties
Globularity: 0.0472188	Sterimol/B1: 2.47652	Sterimol/B2: 3.54187	Sterimol/B3: 3.94025
Sterimol/B4: 8.42565	Sterimol/L: 18.8449

Surface and Volume Properties
Accessible surface: 614.53	Positive charged surface: 414.03	Negative charged surface: 194.69	Volume: 350
Hydrophobic surface: 523.47	Hydrophilic surface: 91.06

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01829627
IBS-ZINC02311701