MMsINC Database Search


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MMsINC code: MMs02856736

Type: Neutral
Formula: C₁₄H₂₀NO+

SMILES:

O1c2c(C=CC1[N+](CC)(CC)C)cccc2

InChI:

InChI=1/C14H20NO/c1-4-15(3,5-2)14-11-10-12-8-6-7-9-13(12)16-14/h6-11,14H,4-5H2,1-3H3/q+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2555 kcal/mol

Physical Properties
Molecular Weight: 218.32 g/mol	logS: -2.36614	SlogP: 2.9047	Reactive groups: 0

Topological Properties
Globularity: 0.164307	Sterimol/B1: 3.02465	Sterimol/B2: 3.8195	Sterimol/B3: 3.89644
Sterimol/B4: 5.35723	Sterimol/L: 12.191

Surface and Volume Properties
Accessible surface: 414.487	Positive charged surface: 282.844	Negative charged surface: 131.642	Volume: 233.375
Hydrophobic surface: 332.627	Hydrophilic surface: 81.86

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

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.