MMsINC Database Search


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MMsINC code: MMs00326287

Type: Neutral
Formula: C₁₃H₁₄N₂

SMILES:

n1ccc(cc1)CCc1cc(N)ccc1

InChI:

InChI=1/C13H14N2/c14-13-3-1-2-12(10-13)5-4-11-6-8-15-9-7-11/h1-3,6-10H,4-5,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8844 kcal/mol

Physical Properties
Molecular Weight: 198.269 g/mol	logS: -2.33892	SlogP: 2.44894	Reactive groups: 0

Topological Properties
Globularity: 0.0268431	Sterimol/B1: 2.46983	Sterimol/B2: 2.68745	Sterimol/B3: 2.77805
Sterimol/B4: 5.70847	Sterimol/L: 13.4947

Surface and Volume Properties
Accessible surface: 431.867	Positive charged surface: 297.084	Negative charged surface: 134.784	Volume: 211.25
Hydrophobic surface: 355.677	Hydrophilic surface: 76.19

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.