MMsINC Database Search


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MMsINC code: MMs02706743

Type: Neutral
Formula: C₁₆H₁₉N₃

SMILES:

n1cc(ccc1)CNc1ccc(N2CCCC2)cc1

InChI:

InChI=1/C16H19N3/c1-2-11-19(10-1)16-7-5-15(6-8-16)18-13-14-4-3-9-17-12-14/h3-9,12,18H,1-2,10-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.815 kcal/mol

Physical Properties
Molecular Weight: 253.349 g/mol	logS: -2.17089	SlogP: 3.5603	Reactive groups: 0

Topological Properties
Globularity: 0.0463581	Sterimol/B1: 2.70081	Sterimol/B2: 3.52679	Sterimol/B3: 3.87005
Sterimol/B4: 4.49959	Sterimol/L: 17.032

Surface and Volume Properties
Accessible surface: 517.594	Positive charged surface: 378.913	Negative charged surface: 138.681	Volume: 265.25
Hydrophobic surface: 467.717	Hydrophilic surface: 49.877

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