MMsINC Database Search


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MMsINC code: MMs02283117

Type: Neutral
Formula: C₁₁H₁₆N+

SMILES:

[N+](\C=C\c1ccccc1)(C)(C)C

InChI:

InChI=1/C11H16N/c1-12(2,3)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3/q+1/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7997 kcal/mol

Physical Properties
Molecular Weight: 162.256 g/mol	logS: -1.39852	SlogP: 2.3635	Reactive groups: 0

Topological Properties
Globularity: 0.0844821	Sterimol/B1: 2.40553	Sterimol/B2: 3.57302	Sterimol/B3: 3.57545
Sterimol/B4: 5.28388	Sterimol/L: 12.1223

Surface and Volume Properties
Accessible surface: 396.117	Positive charged surface: 298.354	Negative charged surface: 97.7629	Volume: 188.125
Hydrophobic surface: 338.964	Hydrophilic surface: 57.153

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

MMs02283118
NCID-ZINC01641101