MMsINC Database Search


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MMsINC code: MMs00829997

Type: Neutral
Formula: C₁₆H₂₁N₃

SMILES:

n1n(CC2CCCCC2)c(N)cc1-c1ccccc1

InChI:

InChI=1/C16H21N3/c17-16-11-15(14-9-5-2-6-10-14)18-19(16)12-13-7-3-1-4-8-13/h2,5-6,9-11,13H,1,3-4,7-8,12,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.255 kcal/mol

Physical Properties
Molecular Weight: 255.365 g/mol	logS: -4.31662	SlogP: 3.979	Reactive groups: 0

Topological Properties
Globularity: 0.0670883	Sterimol/B1: 3.0614	Sterimol/B2: 3.4384	Sterimol/B3: 3.70317
Sterimol/B4: 6.72303	Sterimol/L: 15.3892

Surface and Volume Properties
Accessible surface: 512.936	Positive charged surface: 347.255	Negative charged surface: 165.681	Volume: 270.75
Hydrophobic surface: 447.562	Hydrophilic surface: 65.374

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.