MMsINC Database Search


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MMsINC code: MMs02046086

Type: Neutral
Formula: C₁₉H₂₂ClN₅

SMILES:

Clc1cc(-n2ncc3c2ncnc3NC2CCCCCC2)c(cc1)C

InChI:

InChI=1/C19H22ClN5/c1-13-8-9-14(20)10-17(13)25-19-16(11-23-25)18(21-12-22-19)24-15-6-4-2-3-5-7-15/h8-12,15H,2-7H2,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4323 kcal/mol

Physical Properties
Molecular Weight: 355.873 g/mol	logS: -6.04167	SlogP: 4.91202	Reactive groups: 0

Topological Properties
Globularity: 0.0333196	Sterimol/B1: 2.0345	Sterimol/B2: 2.93542	Sterimol/B3: 3.47362
Sterimol/B4: 7.80259	Sterimol/L: 17.9951

Surface and Volume Properties
Accessible surface: 610.468	Positive charged surface: 397.46	Negative charged surface: 207.641	Volume: 339.5
Hydrophobic surface: 542.354	Hydrophilic surface: 68.114

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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Ions/Tautomers related molecules: no related molecules available.