MMsINC Database Search


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

MMsINC code: MMs00005048

Type: Tautomer
Formula: C₁₄H₁₈N₂+2

SMILES:

[NH3+]C(C([NH3+])c1ccccc1)c1ccccc1

InChI:

InChI=1/C14H16N2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-14H,15-16H2/p+2/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1261 kcal/mol

Physical Properties
Molecular Weight: 214.312 g/mol	logS: -2.46028	SlogP: 1.1438	Reactive groups: 0

Topological Properties
Globularity: 0.112986	Sterimol/B1: 3.61662	Sterimol/B2: 3.67255	Sterimol/B3: 3.71448
Sterimol/B4: 3.9683	Sterimol/L: 14.4243

Surface and Volume Properties
Accessible surface: 446.814	Positive charged surface: 300.231	Negative charged surface: 146.583	Volume: 237.875
Hydrophobic surface: 351.494	Hydrophilic surface: 95.32

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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:

MMs00005047
ACROSORGANICS-ZINC00155131