MMsINC Database Search


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MMsINC code: MMs00011896

Type: Neutral
Formula: C₁₀H₁₁N

SMILES:

N#CCc1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3814 kcal/mol

Physical Properties
Molecular Weight: 145.205 g/mol	logS: -2.74512	SlogP: 2.36949	Reactive groups: 0

Topological Properties
Globularity: 0.0915438	Sterimol/B1: 2.54662	Sterimol/B2: 3.631	Sterimol/B3: 3.78668
Sterimol/B4: 4.80539	Sterimol/L: 9.86732

Surface and Volume Properties
Accessible surface: 356.065	Positive charged surface: 207.06	Negative charged surface: 149.006	Volume: 162.5
Hydrophobic surface: 283.459	Hydrophilic surface: 72.606

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.