MMsINC Database Search


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

MMsINC code: MMs02824247

Type: Neutral
Formula: C₁₄H₁₉N

SMILES:

n1ccc(cc1)C(C\C=C\C)C\C=C\C

InChI:

InChI=1/C14H19N/c1-3-5-7-13(8-6-4-2)14-9-11-15-12-10-14/h3-6,9-13H,7-8H2,1-2H3/b5-3+,6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6452 kcal/mol

Physical Properties
Molecular Weight: 201.313 g/mol	logS: -3.64758	SlogP: 4.0976	Reactive groups: 0

Topological Properties
Globularity: 0.157158	Sterimol/B1: 2.75444	Sterimol/B2: 3.30418	Sterimol/B3: 4.51428
Sterimol/B4: 6.05033	Sterimol/L: 14.0168

Surface and Volume Properties
Accessible surface: 468.688	Positive charged surface: 342.992	Negative charged surface: 125.695	Volume: 236.75
Hydrophobic surface: 412.628	Hydrophilic surface: 56.06

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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: no related molecules available.