MMsINC Database Search


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

MMsINC code: MMs01306261

Type: Tautomer
Formula: C₁₂H₁₆N₂

SMILES:

N=1CCCC=1Nc1cc(C)c(cc1)C

InChI:

InChI=1/C12H16N2/c1-9-5-6-11(8-10(9)2)14-12-4-3-7-13-12/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1074 kcal/mol

Physical Properties
Molecular Weight: 188.274 g/mol	logS: -2.86211	SlogP: 2.90764	Reactive groups: 0

Topological Properties
Globularity: 0.0446832	Sterimol/B1: 3.0433	Sterimol/B2: 3.13737	Sterimol/B3: 4.11967
Sterimol/B4: 4.62547	Sterimol/L: 12.9784

Surface and Volume Properties
Accessible surface: 423.357	Positive charged surface: 303.471	Negative charged surface: 119.885	Volume: 204
Hydrophobic surface: 390.525	Hydrophilic surface: 32.832

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:

Parent related molecule:

MMs01306260
ENAMINE-ZINC03206798