MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00014204

Type: Neutral
Formula: C₁₁H₁₆N+

SMILES:

[NH+](Cc1ccc(cc1)C=C)(C)C

InChI:

InChI=1/C11H15N/c1-4-10-5-7-11(8-6-10)9-12(2)3/h4-8H,1,9H2,2-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4414 kcal/mol

Physical Properties
Molecular Weight: 162.256 g/mol	logS: -2.32863	SlogP: 1.2405	Reactive groups: 0

Topological Properties
Globularity: 0.0744217	Sterimol/B1: 2.86242	Sterimol/B2: 2.99118	Sterimol/B3: 3.459
Sterimol/B4: 4.4715	Sterimol/L: 13.3978

Surface and Volume Properties
Accessible surface: 400.074	Positive charged surface: 296.383	Negative charged surface: 103.69	Volume: 191
Hydrophobic surface: 309.04	Hydrophilic surface: 91.034

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00014205
ACROSORGANICS-ZINC02555296