MMsINC Database Search


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MMsINC code: MMs03944444

Type: Neutral
Formula: C₁₂H₁₂N₂

SMILES:

n1cc(ccc1N)-c1ccc(cc1)C

InChI:

InChI=1/C12H12N2/c1-9-2-4-10(5-3-9)11-6-7-12(13)14-8-11/h2-8H,1H3,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9596 kcal/mol

Physical Properties
Molecular Weight: 184.242 g/mol	logS: -3.05918	SlogP: 2.63922	Reactive groups: 0

Topological Properties
Globularity: 0.00541641	Sterimol/B1: 2.10225	Sterimol/B2: 2.51225	Sterimol/B3: 3.58435
Sterimol/B4: 3.74101	Sterimol/L: 13.7815

Surface and Volume Properties
Accessible surface: 402.793	Positive charged surface: 239.055	Negative charged surface: 153.117	Volume: 193.125
Hydrophobic surface: 312.38	Hydrophilic surface: 90.413

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.