MMsINC Database Search


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MMsINC code: MMs02864025

Type: Ionized
Formula: C₁₁H₁₈N+

SMILES:

[NH3+]CC(CC)(C)c1ccccc1

InChI:

InChI=1/C11H17N/c1-3-11(2,9-12)10-7-5-4-6-8-10/h4-8H,3,9,12H2,1-2H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2274 kcal/mol

Physical Properties
Molecular Weight: 164.272 g/mol	logS: -2.00564	SlogP: 1.5962	Reactive groups: 0

Topological Properties
Globularity: 0.332809	Sterimol/B1: 2.37297	Sterimol/B2: 3.53142	Sterimol/B3: 3.97021
Sterimol/B4: 6.25081	Sterimol/L: 10.901

Surface and Volume Properties
Accessible surface: 387.104	Positive charged surface: 281.119	Negative charged surface: 105.985	Volume: 194.125
Hydrophobic surface: 291.906	Hydrophilic surface: 95.198

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

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:

MMs02864024
PUBCHEM-ZINC02043369