MMsINC Database Search


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

MMsINC code: MMs02291109

Type: Tautomer
Formula: C₁₂H₁₈N₂

SMILES:

N1(CCN(CC1)C)c1cc(ccc1)C

InChI:

InChI=1/C12H18N2/c1-11-4-3-5-12(10-11)14-8-6-13(2)7-9-14/h3-5,10H,6-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.468 kcal/mol

Physical Properties
Molecular Weight: 190.29 g/mol	logS: -1.83294	SlogP: 1.74682	Reactive groups: 0

Topological Properties
Globularity: 0.0444874	Sterimol/B1: 2.22547	Sterimol/B2: 2.81942	Sterimol/B3: 3.25469
Sterimol/B4: 5.88605	Sterimol/L: 13.3215

Surface and Volume Properties
Accessible surface: 422.599	Positive charged surface: 328.663	Negative charged surface: 93.9357	Volume: 210.125
Hydrophobic surface: 407.619	Hydrophilic surface: 14.98

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:

Parent related molecule:

MMs02291108
NCID-ZINC01651828