MMsINC Database Search


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MMsINC code: MMs02304392

Type: Neutral
Formula: C₁₇H₁₆N+

SMILES:

[n+]1(cc2c(cccc2)cc1)CCc1ccccc1

InChI:

InChI=1/C17H16N/c1-2-6-15(7-3-1)10-12-18-13-11-16-8-4-5-9-17(16)14-18/h1-9,11,13-14H,10,12H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3919 kcal/mol

Physical Properties
Molecular Weight: 234.322 g/mol	logS: -3.70361	SlogP: 3.63637	Reactive groups: 0

Topological Properties
Globularity: 0.0185859	Sterimol/B1: 2.72898	Sterimol/B2: 2.75316	Sterimol/B3: 3.80128
Sterimol/B4: 4.69449	Sterimol/L: 16.2881

Surface and Volume Properties
Accessible surface: 490.179	Positive charged surface: 291.873	Negative charged surface: 187.236	Volume: 252
Hydrophobic surface: 459.134	Hydrophilic surface: 31.045

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