MMsINC Database Search


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MMsINC code: MMs02310901

Type: Neutral
Formula: C₁₁H₁₂N₂

SMILES:

n1ccc(cc1)CCn1cccc1

InChI:

InChI=1/C11H12N2/c1-2-9-13(8-1)10-5-11-3-6-12-7-4-11/h1-4,6-9H,5,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4071 kcal/mol

Physical Properties
Molecular Weight: 172.231 g/mol	logS: -0.29334	SlogP: 2.39217	Reactive groups: 0

Topological Properties
Globularity: 0.0362887	Sterimol/B1: 2.63247	Sterimol/B2: 2.8008	Sterimol/B3: 2.91742
Sterimol/B4: 4.32698	Sterimol/L: 12.6196

Surface and Volume Properties
Accessible surface: 399.566	Positive charged surface: 266.354	Negative charged surface: 133.212	Volume: 185.125
Hydrophobic surface: 351.517	Hydrophilic surface: 48.049

Pharmacophoric Properties
Hydrogen bond donors: 0	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.