MMsINC Database Search


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MMsINC code: MMs00131709

Type: Neutral
Formula: C₁₉H₂₈N₆

SMILES:

n1nnn(CCc2ccccc2)c1CN1CCN(CC1)C1CCCC1

InChI:

InChI=1/C19H28N6/c1-2-6-17(7-3-1)10-11-25-19(20-21-22-25)16-23-12-14-24(15-13-23)18-8-4-5-9-18/h1-3,6-7,18H,4-5,8-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0691 kcal/mol

Physical Properties
Molecular Weight: 340.475 g/mol	logS: -1.76476	SlogP: 2.50877	Reactive groups: 0

Topological Properties
Globularity: 0.0571618	Sterimol/B1: 2.41912	Sterimol/B2: 2.9632	Sterimol/B3: 4.2096
Sterimol/B4: 8.95364	Sterimol/L: 17.9461

Surface and Volume Properties
Accessible surface: 625.796	Positive charged surface: 427.784	Negative charged surface: 165.378	Volume: 350.75
Hydrophobic surface: 579.784	Hydrophilic surface: 46.012

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs00131711
ASINEX-ZINC00416765