MMsINC Database Search


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MMsINC code: MMs02467158

Type: Neutral
Formula: C₁₅H₂₂N+

SMILES:

[NH+]1(CC(C)C(=CC1Cc1ccccc1)C)C

InChI:

InChI=1/C15H21N/c1-12-9-15(16(3)11-13(12)2)10-14-7-5-4-6-8-14/h4-9,13,15H,10-11H2,1-3H3/p+1/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0662 kcal/mol

Physical Properties
Molecular Weight: 216.348 g/mol	logS: -2.36216	SlogP: 1.70837	Reactive groups: 0

Topological Properties
Globularity: 0.102664	Sterimol/B1: 2.91179	Sterimol/B2: 3.94129	Sterimol/B3: 3.98645
Sterimol/B4: 5.83687	Sterimol/L: 13.6936

Surface and Volume Properties
Accessible surface: 470.46	Positive charged surface: 338.793	Negative charged surface: 131.667	Volume: 253.875
Hydrophobic surface: 411.394	Hydrophilic surface: 59.066

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:

Ions/Tautomers related molecules

MMs02467159
NCID-ZINC05495700