MMsINC Database Search


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MMsINC code: MMs02306169

Type: Neutral
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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8692 kcal/mol

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

Topological Properties
Globularity: 0.29571	Sterimol/B1: 2.96673	Sterimol/B2: 3.93021	Sterimol/B3: 3.97651
Sterimol/B4: 4.72992	Sterimol/L: 11.2133

Surface and Volume Properties
Accessible surface: 380.941	Positive charged surface: 271.036	Negative charged surface: 109.905	Volume: 196.125
Hydrophobic surface: 288.262	Hydrophilic surface: 92.679

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

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Ions/Tautomers related molecules

MMs02306170
NCID-ZINC01670068