MMsINC Database Search


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MMsINC code: MMs00059626

Type: Neutral
Formula: C₁₉H₂₂N₄

SMILES:

[nH]1cc(c2c1cccc2)CN1CCN(CC1)Cc1cccnc1

InChI:

InChI=1/C19H22N4/c1-2-6-19-18(5-1)17(13-21-19)15-23-10-8-22(9-11-23)14-16-4-3-7-20-12-16/h1-7,12-13,21H,8-11,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4489 kcal/mol

Physical Properties
Molecular Weight: 306.413 g/mol	logS: -2.10272	SlogP: 3.4135	Reactive groups: 0

Topological Properties
Globularity: 0.0883421	Sterimol/B1: 2.33013	Sterimol/B2: 2.86542	Sterimol/B3: 4.45031
Sterimol/B4: 7.89735	Sterimol/L: 14.2854

Surface and Volume Properties
Accessible surface: 564.157	Positive charged surface: 412.587	Negative charged surface: 148.773	Volume: 313.125
Hydrophobic surface: 483.882	Hydrophilic surface: 80.275

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

MMs00059628
ASINEX-ZINC00029075