MMsINC Database Search


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

MMsINC code: MMs03253271

Type: Neutral
Formula: C₁₄H₁₉N

SMILES:

N1(CCCCC1C=C)Cc1ccccc1

InChI:

InChI=1/C14H19N/c1-2-14-10-6-7-11-15(14)12-13-8-4-3-5-9-13/h2-5,8-9,14H,1,6-7,10-12H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8255 kcal/mol

Physical Properties
Molecular Weight: 201.313 g/mol	logS: -2.50671	SlogP: 3.4935	Reactive groups: 0

Topological Properties
Globularity: 0.151811	Sterimol/B1: 2.52127	Sterimol/B2: 2.75435	Sterimol/B3: 4.05208
Sterimol/B4: 7.64642	Sterimol/L: 12.2647

Surface and Volume Properties
Accessible surface: 438.955	Positive charged surface: 299.439	Negative charged surface: 139.516	Volume: 228.25
Hydrophobic surface: 398.905	Hydrophilic surface: 40.05

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03253272
PUBCHEM-ZINC05382881