MMsINC Database Search


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MMsINC code: MMs03524637

Type: Neutral
Formula: C₁₁H₁₃N

SMILES:

[nH]1c2c(c(C)c1C)c(ccc2)C

InChI:

InChI=1/C11H13N/c1-7-5-4-6-10-11(7)8(2)9(3)12-10/h4-6,12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6938 kcal/mol

Physical Properties
Molecular Weight: 159.232 g/mol	logS: -2.62256	SlogP: 3.09316	Reactive groups: 0

Topological Properties
Globularity: 0.0360747	Sterimol/B1: 1.969	Sterimol/B2: 2.10359	Sterimol/B3: 2.50703
Sterimol/B4: 6.84886	Sterimol/L: 10.4877

Surface and Volume Properties
Accessible surface: 369.395	Positive charged surface: 218.328	Negative charged surface: 145.01	Volume: 174.5
Hydrophobic surface: 339.483	Hydrophilic surface: 29.912

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.