MMsINC Database Search


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MMsINC code: MMs02283038

Type: Neutral
Formula: C₁₈H₂₂NO+

SMILES:

O=C(C[n+]1ccc(cc1)CCCCC)c1ccccc1

InChI:

InChI=1/C18H22NO/c1-2-3-5-8-16-11-13-19(14-12-16)15-18(20)17-9-6-4-7-10-17/h4,6-7,9-14H,2-3,5,8,15H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6134 kcal/mol

Physical Properties
Molecular Weight: 268.38 g/mol	logS: -4.63041	SlogP: 3.85607	Reactive groups: 0

Topological Properties
Globularity: 0.0310288	Sterimol/B1: 3.47255	Sterimol/B2: 3.62258	Sterimol/B3: 3.62318
Sterimol/B4: 4.0931	Sterimol/L: 20.0411

Surface and Volume Properties
Accessible surface: 569.231	Positive charged surface: 391.491	Negative charged surface: 177.739	Volume: 294.125
Hydrophobic surface: 488.584	Hydrophilic surface: 80.647

Pharmacophoric Properties
Hydrogen bond donors: 0	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.