MMsINC Database Search


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

MMsINC code: MMs00929976

Type: Tautomer
Formula: C₁₃H₁₇N

SMILES:

N(C(CC(C=C)=C)c1ccccc1)C

InChI:

InChI=1/C13H17N/c1-4-11(2)10-13(14-3)12-8-6-5-7-9-12/h4-9,13-14H,1-2,10H2,3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9393 kcal/mol

Physical Properties
Molecular Weight: 187.286 g/mol	logS: -2.9497	SlogP: 3.1749	Reactive groups: 0

Topological Properties
Globularity: 0.226867	Sterimol/B1: 2.08589	Sterimol/B2: 2.44075	Sterimol/B3: 5.42992
Sterimol/B4: 5.77652	Sterimol/L: 12.3514

Surface and Volume Properties
Accessible surface: 425.523	Positive charged surface: 269.676	Negative charged surface: 155.847	Volume: 218.5
Hydrophobic surface: 359.874	Hydrophilic surface: 65.649

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs00929975
CHEMDIV-ZINC04157110