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PUBCHEM-ZINC06071568

MMsINC code: MMs03524393

Type: Ionized
Formula: C₁₀H₁₆N+

SMILES:

[NH+](Cc1cc(ccc1)C)(C)C

InChI:

InChI=1/C10H15N/c1-9-5-4-6-10(7-9)8-11(2)3/h4-7H,8H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.081 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.245 g/mol	logS: -1.70586	SlogP: 0.90592	Reactive groups: 0

Topological Properties
Globularity: 0.115167	Sterimol/B1: 2.34947	Sterimol/B2: 3.24541	Sterimol/B3: 3.47924
Sterimol/B4: 6.01829	Sterimol/L: 11.0775

Surface and Volume Properties
Accessible surface: 378.515	Positive charged surface: 298.45	Negative charged surface: 80.0644	Volume: 180.875
Hydrophobic surface: 323.246	Hydrophilic surface: 55.269

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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Parent related molecule:

MMs03524392
PUBCHEM-ZINC06071568