MMsINC Database Search


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MMsINC code: MMs01289363

Type: Neutral
Formula: C₁₇H₁₅N

SMILES:

n1c2c(cccc2)c(cc1-c1ccccc1)CC

InChI:

InChI=1/C17H15N/c1-2-13-12-17(14-8-4-3-5-9-14)18-16-11-7-6-10-15(13)16/h3-12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3623 kcal/mol

Physical Properties
Molecular Weight: 233.314 g/mol	logS: -5.35774	SlogP: 4.46417	Reactive groups: 0

Topological Properties
Globularity: 0.0267633	Sterimol/B1: 2.09345	Sterimol/B2: 2.3971	Sterimol/B3: 3.4585
Sterimol/B4: 7.96958	Sterimol/L: 14.075

Surface and Volume Properties
Accessible surface: 469.393	Positive charged surface: 262.661	Negative charged surface: 196.473	Volume: 248.25
Hydrophobic surface: 426.067	Hydrophilic surface: 43.326

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.