MMsINC Database Search


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MMsINC code: MMs02125050

Type: Neutral
Formula: C₂₀H₂₄NO₂+

SMILES:

O1c2cc(ccc2OC1)\C=C\c1[n+](cccc1)CCCCCC

InChI:

InChI=1/C20H24NO2/c1-2-3-4-6-13-21-14-7-5-8-18(21)11-9-17-10-12-19-20(15-17)23-16-22-19/h5,7-12,14-15H,2-4,6,13,16H2,1H3/q+1/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.759 kcal/mol

Physical Properties
Molecular Weight: 310.417 g/mol	logS: -4.4263	SlogP: 4.7199	Reactive groups: 0

Topological Properties
Globularity: 0.0607059	Sterimol/B1: 2.10563	Sterimol/B2: 2.40476	Sterimol/B3: 4.1884
Sterimol/B4: 11.4614	Sterimol/L: 15.3153

Surface and Volume Properties
Accessible surface: 609.175	Positive charged surface: 420.709	Negative charged surface: 188.466	Volume: 325.875
Hydrophobic surface: 503.644	Hydrophilic surface: 105.531

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.