MMsINC Database Search


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MMsINC code: MMs02819007

Type: Neutral
Formula: C₁₇H₁₅N

SMILES:

n1ccc2c(cccc2)c1CCc1ccccc1

InChI:

InChI=1/C17H15N/c1-2-6-14(7-3-1)10-11-17-16-9-5-4-8-15(16)12-13-18-17/h1-9,12-13H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0447 kcal/mol

Physical Properties
Molecular Weight: 233.314 g/mol	logS: -4.02194	SlogP: 4.01994	Reactive groups: 0

Topological Properties
Globularity: 0.0231628	Sterimol/B1: 2.65249	Sterimol/B2: 2.84385	Sterimol/B3: 4.39142
Sterimol/B4: 5.62563	Sterimol/L: 14.5746

Surface and Volume Properties
Accessible surface: 472.8	Positive charged surface: 268.992	Negative charged surface: 193.552	Volume: 247.875
Hydrophobic surface: 463.157	Hydrophilic surface: 9.643

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.