MMsINC Database Search


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MMsINC code: MMs02226857

Type: Neutral
Formula: C₁₀H₁₁N

SMILES:

[nH]1cc(c2c1cccc2)CC

InChI:

InChI=1/C10H11N/c1-2-8-7-11-10-6-4-3-5-9(8)10/h3-7,11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4841 kcal/mol

Physical Properties
Molecular Weight: 145.205 g/mol	logS: -2.35047	SlogP: 2.73027	Reactive groups: 0

Topological Properties
Globularity: 0.0692124	Sterimol/B1: 2.13978	Sterimol/B2: 3.36136	Sterimol/B3: 3.46558
Sterimol/B4: 5.08683	Sterimol/L: 10.849

Surface and Volume Properties
Accessible surface: 342.242	Positive charged surface: 215.619	Negative charged surface: 122.618	Volume: 157.625
Hydrophobic surface: 273.272	Hydrophilic surface: 68.97

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.