MMsINC Database Search


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MMsINC code: MMs02861719

Type: Ionized
Formula: C₁₁H₁₆N+

SMILES:

[NH3+]C1CCCC1c1ccccc1

InChI:

InChI=1/C11H15N/c12-11-8-4-7-10(11)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8,12H2/p+1/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1333 kcal/mol

Physical Properties
Molecular Weight: 162.256 g/mol	logS: -1.71559	SlogP: 1.5646	Reactive groups: 0

Topological Properties
Globularity: 0.24913	Sterimol/B1: 2.8546	Sterimol/B2: 3.15098	Sterimol/B3: 3.96758
Sterimol/B4: 4.53118	Sterimol/L: 10.8818

Surface and Volume Properties
Accessible surface: 376.151	Positive charged surface: 274.317	Negative charged surface: 101.835	Volume: 184.625
Hydrophobic surface: 320.389	Hydrophilic surface: 55.762

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

search links for this molecule:

Parent related molecule:

MMs02861718
PUBCHEM-ZINC02037168