MMsINC Database Search


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MMsINC code: MMs02320192

Type: Tautomer
Formula: C₁₁H₁₆N+

SMILES:

[NH2+]1CC(CC1C)c1ccccc1

InChI:

InChI=1/C11H15N/c1-9-7-11(8-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/p+1/t9-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.074 kcal/mol

Physical Properties
Molecular Weight: 162.256 g/mol	logS: -1.71484	SlogP: 1.1258	Reactive groups: 0

Topological Properties
Globularity: 0.129929	Sterimol/B1: 2.75698	Sterimol/B2: 2.78619	Sterimol/B3: 4.33199
Sterimol/B4: 4.4295	Sterimol/L: 12.4121

Surface and Volume Properties
Accessible surface: 386.258	Positive charged surface: 276.693	Negative charged surface: 109.565	Volume: 185.875
Hydrophobic surface: 321.511	Hydrophilic surface: 64.747

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:

MMs02320191
NCID-ZINC01687488