MMsINC Database Search


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MMsINC code: MMs02347772

Type: Neutral
Formula: C₁₂H₁₃N

SMILES:

n1c2c(cc(C)c1CC)cccc2

InChI:

InChI=1/C12H13N/c1-3-11-9(2)8-10-6-4-5-7-12(10)13-11/h4-8H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9242 kcal/mol

Physical Properties
Molecular Weight: 171.243 g/mol	logS: -2.64905	SlogP: 3.10559	Reactive groups: 0

Topological Properties
Globularity: 0.0538785	Sterimol/B1: 2.11843	Sterimol/B2: 2.79774	Sterimol/B3: 3.46986
Sterimol/B4: 5.56077	Sterimol/L: 11.7954

Surface and Volume Properties
Accessible surface: 384.668	Positive charged surface: 231.027	Negative charged surface: 148.463	Volume: 188.5
Hydrophobic surface: 348.606	Hydrophilic surface: 36.062

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.