MMsINC Database Search


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MMsINC code: MMs00010189

Type: Neutral
Formula: C₁₂H₁₃N

SMILES:

N(C)(C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C12H13N/c1-13(2)12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1727 kcal/mol

Physical Properties
Molecular Weight: 171.243 g/mol	logS: -3.19017	SlogP: 2.9058	Reactive groups: 0

Topological Properties
Globularity: 0.12139	Sterimol/B1: 2.38105	Sterimol/B2: 3.90884	Sterimol/B3: 4.7676
Sterimol/B4: 5.60888	Sterimol/L: 10.6404

Surface and Volume Properties
Accessible surface: 384.138	Positive charged surface: 261.011	Negative charged surface: 113.626	Volume: 188.25
Hydrophobic surface: 383.756	Hydrophilic surface: 0.38200000000001

Pharmacophoric Properties
Hydrogen bond donors: 0	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.