MMsINC Database Search


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

MMsINC code: MMs00931571

Type: Neutral
Formula: C₁₄H₁₈N+

SMILES:

[NH2+]1C(C=CCC1CC=C)c1ccccc1

InChI:

InChI=1/C14H17N/c1-2-7-13-10-6-11-14(15-13)12-8-4-3-5-9-12/h2-6,8-9,11,13-15H,1,7,10H2/p+1/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8142 kcal/mol

Physical Properties
Molecular Weight: 200.305 g/mol	logS: -2.32917	SlogP: 2.2912	Reactive groups: 0

Topological Properties
Globularity: 0.153858	Sterimol/B1: 2.46402	Sterimol/B2: 3.29065	Sterimol/B3: 4.11786
Sterimol/B4: 8.17552	Sterimol/L: 12.271

Surface and Volume Properties
Accessible surface: 450.394	Positive charged surface: 293.683	Negative charged surface: 156.711	Volume: 229.5
Hydrophobic surface: 374.666	Hydrophilic surface: 75.728

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

MMs00931572
CHEMDIV-ZINC04187903