MMsINC Database Search


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

MMsINC code: MMs03371765

Type: Ionized
Formula: C₁₄H₁₆N+

SMILES:

[NH3+]Cc1ccccc1-c1ccccc1C

InChI:

InChI=1/C14H15N/c1-11-6-2-4-8-13(11)14-9-5-3-7-12(14)10-15/h2-9H,10,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2405 kcal/mol

Physical Properties
Molecular Weight: 198.289 g/mol	logS: -3.92571	SlogP: 2.67032	Reactive groups: 0

Topological Properties
Globularity: 0.318305	Sterimol/B1: 2.29426	Sterimol/B2: 3.09432	Sterimol/B3: 5.84239
Sterimol/B4: 6.03928	Sterimol/L: 12.1962

Surface and Volume Properties
Accessible surface: 421.375	Positive charged surface: 279.597	Negative charged surface: 141.24	Volume: 221.625
Hydrophobic surface: 361.804	Hydrophilic surface: 59.571

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:

Parent related molecule:

MMs03371764
PUBCHEM-ZINC05753012