MMsINC Database Search


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MMsINC code: MMs00012268

Type: Neutral
Formula: C₁₅H₁₅N

SMILES:

n1(c2c(c3c1cccc3)cccc2)C(C)C

InChI:

InChI=1/C15H15N/c1-11(2)16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.775 kcal/mol

Physical Properties
Molecular Weight: 209.292 g/mol	logS: -4.06989	SlogP: 4.4709	Reactive groups: 0

Topological Properties
Globularity: 0.10879	Sterimol/B1: 2.37384	Sterimol/B2: 2.4007	Sterimol/B3: 4.87538
Sterimol/B4: 7.83266	Sterimol/L: 11.1878

Surface and Volume Properties
Accessible surface: 424.14	Positive charged surface: 232.366	Negative charged surface: 180.115	Volume: 229.125
Hydrophobic surface: 384.678	Hydrophilic surface: 39.462

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.