MMsINC Database Search


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

PUBCHEM-ZINC02573713

MMsINC code: MMs02903403

Type: Neutral
Formula: C₁₁H₁₅N

SMILES:

N(Cc1ccccc1)CCC=C

InChI:

InChI=1/C11H15N/c1-2-3-9-12-10-11-7-5-4-6-8-11/h2,4-8,12H,1,3,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7168 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 161.248 g/mol	logS: -1.81698	SlogP: 2.6187	Reactive groups: 0

Topological Properties
Globularity: 0.0595249	Sterimol/B1: 2.53307	Sterimol/B2: 3.1921	Sterimol/B3: 3.64562
Sterimol/B4: 4.25862	Sterimol/L: 14.5498

Surface and Volume Properties
Accessible surface: 419.086	Positive charged surface: 268.822	Negative charged surface: 150.264	Volume: 188.5
Hydrophobic surface: 345.953	Hydrophilic surface: 73.133

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02903404
PUBCHEM-ZINC02573713