MMsINC Database Search


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

MMsINC code: MMs02851989

Type: Neutral
Formula: C₁₁H₁₄N₂

SMILES:

[nH]1c2cc(ccc2cc1)CC(N)C

InChI:

InChI=1/C11H14N2/c1-8(12)6-9-2-3-10-4-5-13-11(10)7-9/h2-5,7-8,13H,6,12H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6772 kcal/mol

Physical Properties
Molecular Weight: 174.247 g/mol	logS: -1.72838	SlogP: 2.05757	Reactive groups: 0

Topological Properties
Globularity: 0.0648769	Sterimol/B1: 2.95993	Sterimol/B2: 3.16936	Sterimol/B3: 3.76845
Sterimol/B4: 4.2104	Sterimol/L: 12.5887

Surface and Volume Properties
Accessible surface: 391.89	Positive charged surface: 249.652	Negative charged surface: 137.059	Volume: 186.625
Hydrophobic surface: 271.384	Hydrophilic surface: 120.506

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

MMs02851990
PUBCHEM-ZINC02015704