MMsINC Database Search


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MMsINC code: MMs02255236

Type: Neutral
Formula: C₁₂H₁₉N₃

SMILES:

n1ccccc1NCCN1CCCCC1

InChI:

InChI=1/C12H19N3/c1-4-9-15(10-5-1)11-8-14-12-6-2-3-7-13-12/h2-3,6-7H,1,4-5,8-11H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0331 kcal/mol

Physical Properties
Molecular Weight: 205.305 g/mol	logS: -0.8865	SlogP: 1.9794	Reactive groups: 0

Topological Properties
Globularity: 0.0419932	Sterimol/B1: 2.51099	Sterimol/B2: 2.83434	Sterimol/B3: 3.60727
Sterimol/B4: 4.92572	Sterimol/L: 14.7935

Surface and Volume Properties
Accessible surface: 455.982	Positive charged surface: 359.548	Negative charged surface: 96.4336	Volume: 223.375
Hydrophobic surface: 406.614	Hydrophilic surface: 49.368

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02255238
NCID-ZINC01602369