MMsINC Database Search


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MMsINC code: MMs02334966

Type: Neutral
Formula: C₁₁H₁₁N

SMILES:

[nH]1cccc1-c1cc(ccc1)C

InChI:

InChI=1/C11H11N/c1-9-4-2-5-10(8-9)11-6-3-7-12-11/h2-8,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.041 kcal/mol

Physical Properties
Molecular Weight: 157.216 g/mol	logS: -2.6972	SlogP: 2.99012	Reactive groups: 0

Topological Properties
Globularity: 0.00942572	Sterimol/B1: 2.10367	Sterimol/B2: 2.36391	Sterimol/B3: 2.51231
Sterimol/B4: 5.94031	Sterimol/L: 11.8773

Surface and Volume Properties
Accessible surface: 367.218	Positive charged surface: 196.819	Negative charged surface: 170.399	Volume: 174.125
Hydrophobic surface: 315.061	Hydrophilic surface: 52.157

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.