MMsINC Database Search


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MMsINC code: MMs00010061

Type: Neutral
Formula: C₁₀H₁₁N

SMILES:

N#CC(CC)c1ccccc1

InChI:

InChI=1/C10H11N/c1-2-9(8-11)10-6-4-3-5-7-10/h3-7,9H,2H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9552 kcal/mol

Physical Properties
Molecular Weight: 145.205 g/mol	logS: -2.51427	SlogP: 2.70378	Reactive groups: 0

Topological Properties
Globularity: 0.134531	Sterimol/B1: 2.60617	Sterimol/B2: 3.62065	Sterimol/B3: 3.88132
Sterimol/B4: 5.10031	Sterimol/L: 11.0535

Surface and Volume Properties
Accessible surface: 356.461	Positive charged surface: 198.563	Negative charged surface: 157.898	Volume: 163.875
Hydrophobic surface: 273.037	Hydrophilic surface: 83.424

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.