MMsINC Database Search


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MMsINC code: MMs00076250

Type: Neutral
Formula: C₁₆H₁₉N₃

SMILES:

n1c(nc(N2CCCCC2)cc1C)-c1ccccc1

InChI:

InChI=1/C16H19N3/c1-13-12-15(19-10-6-3-7-11-19)18-16(17-13)14-8-4-2-5-9-14/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1709 kcal/mol

Physical Properties
Molecular Weight: 253.349 g/mol	logS: -4.27961	SlogP: 3.44232	Reactive groups: 0

Topological Properties
Globularity: 0.0380096	Sterimol/B1: 1.969	Sterimol/B2: 3.01585	Sterimol/B3: 3.23205
Sterimol/B4: 9.25885	Sterimol/L: 14.3249

Surface and Volume Properties
Accessible surface: 506.732	Positive charged surface: 343.361	Negative charged surface: 158.061	Volume: 265.25
Hydrophobic surface: 475.333	Hydrophilic surface: 31.399

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.