MMsINC Database Search


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MMsINC code: MMs00009500

Type: Neutral
Formula: C₁₁H₁₃N

SMILES:

[nH]1c2c(cccc2C)c(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9738 kcal/mol

Physical Properties
Molecular Weight: 159.232 g/mol	logS: -2.30911	SlogP: 3.09316	Reactive groups: 0

Topological Properties
Globularity: 0.0319142	Sterimol/B1: 2.35734	Sterimol/B2: 2.51084	Sterimol/B3: 2.51264
Sterimol/B4: 6.16156	Sterimol/L: 10.3885

Surface and Volume Properties
Accessible surface: 372.671	Positive charged surface: 224.317	Negative charged surface: 142.542	Volume: 177.625
Hydrophobic surface: 350.14	Hydrophilic surface: 22.531

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.