MMsINC Database Search


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MMsINC code: MMs01961112

Type: Neutral
Formula: C₁₉H₂₃N₅

SMILES:

n1cnc2n(c(C)c(c2c1NC1CCCCC1)C)-c1ncccc1

InChI:

InChI=1/C19H23N5/c1-13-14(2)24(16-10-6-7-11-20-16)19-17(13)18(21-12-22-19)23-15-8-4-3-5-9-15/h6-7,10-12,15H,3-5,8-9H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.993 kcal/mol

Physical Properties
Molecular Weight: 321.428 g/mol	logS: -4.63841	SlogP: 4.17694	Reactive groups: 0

Topological Properties
Globularity: 0.0337905	Sterimol/B1: 2.21553	Sterimol/B2: 3.33815	Sterimol/B3: 3.43929
Sterimol/B4: 7.83057	Sterimol/L: 17.6933

Surface and Volume Properties
Accessible surface: 581.081	Positive charged surface: 429.921	Negative charged surface: 145.355	Volume: 324.75
Hydrophobic surface: 519.352	Hydrophilic surface: 61.729

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.