MMsINC Database Search


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

MMsINC code: MMs00111295

Type: Neutral
Formula: C₁₄H₁₆N₂

SMILES:

n1ccc(cc1)CNc1cc(cc(c1)C)C

InChI:

InChI=1/C14H16N2/c1-11-7-12(2)9-14(8-11)16-10-13-3-5-15-6-4-13/h3-9,16H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4518 kcal/mol

Physical Properties
Molecular Weight: 212.296 g/mol	logS: -2.63894	SlogP: 3.57694	Reactive groups: 0

Topological Properties
Globularity: 0.0756137	Sterimol/B1: 2.16916	Sterimol/B2: 3.62221	Sterimol/B3: 3.62357
Sterimol/B4: 7.27881	Sterimol/L: 13.7086

Surface and Volume Properties
Accessible surface: 469.486	Positive charged surface: 325.488	Negative charged surface: 143.999	Volume: 232
Hydrophobic surface: 434.734	Hydrophilic surface: 34.752

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Ions/Tautomers related molecules: no related molecules available.