MMsINC Database Search


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MMsINC code: MMs03241924

Type: Neutral
Formula: C₁₃H₁₄N₂

SMILES:

n1ccc(cc1)CCNc1ccccc1

InChI:

InChI=1/C13H14N2/c1-2-4-13(5-3-1)15-11-8-12-6-9-14-10-7-12/h1-7,9-10,15H,8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2477 kcal/mol

Physical Properties
Molecular Weight: 198.269 g/mol	logS: -1.75257	SlogP: 2.73617	Reactive groups: 0

Topological Properties
Globularity: 0.0788717	Sterimol/B1: 3.29053	Sterimol/B2: 3.62047	Sterimol/B3: 3.62365
Sterimol/B4: 4.60716	Sterimol/L: 14.0156

Surface and Volume Properties
Accessible surface: 441.369	Positive charged surface: 295.282	Negative charged surface: 146.087	Volume: 214.5
Hydrophobic surface: 405.91	Hydrophilic surface: 35.459

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

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Ions/Tautomers related molecules: no related molecules available.