MMsINC Database Search


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

MMsINC code: MMs02324614

Type: Neutral
Formula: C₁₂H₂₀N₂

SMILES:

N(NC(C)C)C(Cc1ccccc1)C

InChI:

InChI=1/C12H20N2/c1-10(2)13-14-11(3)9-12-7-5-4-6-8-12/h4-8,10-11,13-14H,9H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9404 kcal/mol

Physical Properties
Molecular Weight: 192.306 g/mol	logS: -1.6842	SlogP: 2.12017	Reactive groups: 1

Topological Properties
Globularity: 0.116244	Sterimol/B1: 2.39424	Sterimol/B2: 3.80582	Sterimol/B3: 3.89549
Sterimol/B4: 6.03261	Sterimol/L: 11.9477

Surface and Volume Properties
Accessible surface: 421.453	Positive charged surface: 278.799	Negative charged surface: 142.653	Volume: 222.25
Hydrophobic surface: 351.367	Hydrophilic surface: 70.086

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02324615
NCID-ZINC01693010