MMsINC Database Search


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MMsINC code: MMs00008306

Type: Neutral
Formula: C₁₂H₁₃N

SMILES:

[nH]1c2CCCCc2c2c1cccc2

InChI:

InChI=1/C12H13N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1,3,5,7,13H,2,4,6,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1636 kcal/mol

Physical Properties
Molecular Weight: 171.243 g/mol	logS: -2.76359	SlogP: 3.04664	Reactive groups: 0

Topological Properties
Globularity: 0.0436703	Sterimol/B1: 2.82565	Sterimol/B2: 2.9064	Sterimol/B3: 2.98608
Sterimol/B4: 5.11511	Sterimol/L: 11.9269

Surface and Volume Properties
Accessible surface: 375.972	Positive charged surface: 258.467	Negative charged surface: 111.662	Volume: 182.875
Hydrophobic surface: 347.005	Hydrophilic surface: 28.967

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.