MMsINC Database Search


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MMsINC code: MMs03847348

Type: Neutral
Formula: C₁₁H₁₆N₂

SMILES:

n1ccccc1C1NCCC1CC

InChI:

InChI=1/C11H16N2/c1-2-9-6-8-13-11(9)10-5-3-4-7-12-10/h3-5,7,9,11,13H,2,6,8H2,1H3/t9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0465 kcal/mol

Physical Properties
Molecular Weight: 176.263 g/mol	logS: -1.28953	SlogP: 2.2377	Reactive groups: 0

Topological Properties
Globularity: 0.226399	Sterimol/B1: 2.2574	Sterimol/B2: 3.2544	Sterimol/B3: 4.15889
Sterimol/B4: 6.64092	Sterimol/L: 10.8761

Surface and Volume Properties
Accessible surface: 388.743	Positive charged surface: 298.691	Negative charged surface: 90.0526	Volume: 192.625
Hydrophobic surface: 338.719	Hydrophilic surface: 50.024

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03847349
PUBCHEM-ZINC06713267