MMsINC Database Search


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MMsINC code: MMs02342490

Type: Neutral
Formula: C₁₄H₂₀NO+

SMILES:

OC12CC[N+](CC1)(CC2)Cc1ccccc1

InChI:

InChI=1/C14H20NO/c16-14-6-9-15(10-7-14,11-8-14)12-13-4-2-1-3-5-13/h1-5,16H,6-12H2/q+1/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7067 kcal/mol

Physical Properties
Molecular Weight: 218.32 g/mol	logS: -1.8264	SlogP: 2.1984	Reactive groups: 0

Topological Properties
Globularity: 0.250657	Sterimol/B1: 3.0619	Sterimol/B2: 3.62757	Sterimol/B3: 3.66699
Sterimol/B4: 4.54452	Sterimol/L: 12.0587

Surface and Volume Properties
Accessible surface: 417.906	Positive charged surface: 300.185	Negative charged surface: 117.721	Volume: 227.875
Hydrophobic surface: 358.277	Hydrophilic surface: 59.629

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.