MMsINC Database Search


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MMsINC code: MMs01869672

Type: Ionized
Formula: C₁₈H₂₂NO+

SMILES:

O1Cc2c(C1)c1c(cc2C[NH+]2CCCCC2)cccc1

InChI:

InChI=1/C18H21NO/c1-4-8-19(9-5-1)11-15-10-14-6-2-3-7-16(14)18-13-20-12-17(15)18/h2-3,6-7,10H,1,4-5,8-9,11-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.06 kcal/mol

Physical Properties
Molecular Weight: 268.38 g/mol	logS: -4.10257	SlogP: 3.238	Reactive groups: 0

Topological Properties
Globularity: 0.104518	Sterimol/B1: 2.39956	Sterimol/B2: 3.65041	Sterimol/B3: 3.69451
Sterimol/B4: 7.47751	Sterimol/L: 14.5344

Surface and Volume Properties
Accessible surface: 512.072	Positive charged surface: 372.435	Negative charged surface: 129.661	Volume: 283.375
Hydrophobic surface: 457.782	Hydrophilic surface: 54.29

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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Parent related molecule:

MMs01869671
IBS-ZINC02591948