MMsINC Database Search


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

MMsINC code: MMs02175417

Type: Tautomer
Formula: C₁₃H₁₄N₂

SMILES:

n1ccccc1-c1ccc(cc1)CNC

InChI:

InChI=1/C13H14N2/c1-14-10-11-5-7-12(8-6-11)13-4-2-3-9-15-13/h2-9,14H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1567 kcal/mol

Physical Properties
Molecular Weight: 198.269 g/mol	logS: -2.26242	SlogP: 2.7344	Reactive groups: 0

Topological Properties
Globularity: 0.0245183	Sterimol/B1: 2.48195	Sterimol/B2: 3.27225	Sterimol/B3: 3.55789
Sterimol/B4: 3.73305	Sterimol/L: 15.0577

Surface and Volume Properties
Accessible surface: 434.64	Positive charged surface: 300.62	Negative charged surface: 128.841	Volume: 214
Hydrophobic surface: 392.305	Hydrophilic surface: 42.335

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02175416
MAYBRIDGE-ZINC05177647