MMsINC Database Search


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MMsINC code: MMs02251887

Type: Neutral
Formula: C₁₆H₂₀N+

SMILES:

[n+]1(CCc2ccccc2)c(cc(cc1C)C)C

InChI:

InChI=1/C16H20N/c1-13-11-14(2)17(15(3)12-13)10-9-16-7-5-4-6-8-16/h4-8,11-12H,9-10H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6557 kcal/mol

Physical Properties
Molecular Weight: 226.343 g/mol	logS: -2.92643	SlogP: 3.40843	Reactive groups: 0

Topological Properties
Globularity: 0.0365195	Sterimol/B1: 2.56114	Sterimol/B2: 3.31771	Sterimol/B3: 4.70753
Sterimol/B4: 4.73515	Sterimol/L: 15.0948

Surface and Volume Properties
Accessible surface: 476.53	Positive charged surface: 292.375	Negative charged surface: 184.156	Volume: 254.625
Hydrophobic surface: 460.432	Hydrophilic surface: 16.098

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.