MMsINC Database Search


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MMsINC code: MMs02233677

Type: Neutral
Formula: C₁₁H₁₁N

SMILES:

[nH]1cccc1Cc1ccccc1

InChI:

InChI=1/C11H11N/c1-2-5-10(6-3-1)9-11-7-4-8-12-11/h1-8,12H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6413 kcal/mol

Physical Properties
Molecular Weight: 157.216 g/mol	logS: -1.78395	SlogP: 2.60547	Reactive groups: 0

Topological Properties
Globularity: 0.152736	Sterimol/B1: 2.17133	Sterimol/B2: 3.61895	Sterimol/B3: 3.6489
Sterimol/B4: 4.37964	Sterimol/L: 11.0956

Surface and Volume Properties
Accessible surface: 368.553	Positive charged surface: 212.029	Negative charged surface: 156.524	Volume: 171.25
Hydrophobic surface: 316.548	Hydrophilic surface: 52.005

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.