MMsINC Database Search


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MMsINC code: MMs02304438

Type: Neutral
Formula: C₁₄H₁₅N

SMILES:

Nc1ccccc1C(C)c1ccccc1

InChI:

InChI=1/C14H15N/c1-11(12-7-3-2-4-8-12)13-9-5-6-10-14(13)15/h2-11H,15H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7491 kcal/mol

Physical Properties
Molecular Weight: 197.281 g/mol	logS: -3.42391	SlogP: 3.4206	Reactive groups: 0

Topological Properties
Globularity: 0.270534	Sterimol/B1: 2.02794	Sterimol/B2: 4.17322	Sterimol/B3: 4.46158
Sterimol/B4: 5.63514	Sterimol/L: 11.6626

Surface and Volume Properties
Accessible surface: 419.743	Positive charged surface: 249.982	Negative charged surface: 169.761	Volume: 213.875
Hydrophobic surface: 354.55	Hydrophilic surface: 65.193

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.