MMsINC Database Search


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MMsINC code: MMs00228575

Type: Neutral
Formula: C₁₄H₂₀N+

SMILES:

[N+]1(c2c(cccc2)C(=CC1(C)C)C)(C)C

InChI:

InChI=1/C14H20N/c1-11-10-14(2,3)15(4,5)13-9-7-6-8-12(11)13/h6-10H,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3862 kcal/mol

Physical Properties
Molecular Weight: 202.321 g/mol	logS: -2.79495	SlogP: 3.449	Reactive groups: 0

Topological Properties
Globularity: 0.283679	Sterimol/B1: 2.22913	Sterimol/B2: 3.56503	Sterimol/B3: 4.26511
Sterimol/B4: 7.58537	Sterimol/L: 10.6873

Surface and Volume Properties
Accessible surface: 404.286	Positive charged surface: 285.994	Negative charged surface: 118.292	Volume: 226.875
Hydrophobic surface: 336.57	Hydrophilic surface: 67.716

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.