MMsINC Database Search


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MMsINC code: MMs00448861

Type: Neutral
Formula: C₁₁H₁₈N+

SMILES:

[NH+](Cc1ccccc1)(CC)CC

InChI:

InChI=1/C11H17N/c1-3-12(4-2)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3541 kcal/mol

Physical Properties
Molecular Weight: 164.272 g/mol	logS: -1.88636	SlogP: 1.3777	Reactive groups: 0

Topological Properties
Globularity: 0.193936	Sterimol/B1: 2.19002	Sterimol/B2: 3.40193	Sterimol/B3: 3.67386
Sterimol/B4: 6.54269	Sterimol/L: 11.5137

Surface and Volume Properties
Accessible surface: 401.82	Positive charged surface: 281.751	Negative charged surface: 120.069	Volume: 197.5
Hydrophobic surface: 344.548	Hydrophilic surface: 57.272

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

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

MMs00448862
AURORAFEINCHEMIE-ZINC01716726