MMsINC Database Search


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MMsINC code: MMs01114900

Type: Neutral
Formula: C₁₆H₂₇N₃

SMILES:

n1(cccc1CN1CCN(CC1)C1CCCCC1)C

InChI:

InChI=1/C16H27N3/c1-17-9-5-8-16(17)14-18-10-12-19(13-11-18)15-6-3-2-4-7-15/h5,8-9,15H,2-4,6-7,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2299 kcal/mol

Physical Properties
Molecular Weight: 261.413 g/mol	logS: -1.26435	SlogP: 3.101	Reactive groups: 0

Topological Properties
Globularity: 0.129717	Sterimol/B1: 2.41819	Sterimol/B2: 2.53908	Sterimol/B3: 5.45125
Sterimol/B4: 6.30356	Sterimol/L: 14.4933

Surface and Volume Properties
Accessible surface: 515.53	Positive charged surface: 415.611	Negative charged surface: 99.9191	Volume: 285
Hydrophobic surface: 483.594	Hydrophilic surface: 31.936

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

MMs01114901
CHEMSTAR-ZINC04525171