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MMsINC code: MMs02825288

Type: Ionized
Formula: C₂₀H₂₂NO+

SMILES:

O1C2C1c1c(cccc1)C(c1c2cccc1)=CCC[NH+](C)C

InChI:

InChI=1/C20H21NO/c1-21(2)13-7-12-14-15-8-3-5-10-17(15)19-20(22-19)18-11-6-4-9-16(14)18/h3-6,8-12,19-20H,7,13H2,1-2H3/p+1/b14-12-/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8616 kcal/mol

Physical Properties
Molecular Weight: 292.402 g/mol	logS: -3.78461	SlogP: 2.78719	Reactive groups: 1

Topological Properties
Globularity: 0.252004	Sterimol/B1: 2.44863	Sterimol/B2: 3.81477	Sterimol/B3: 5.02683
Sterimol/B4: 8.10616	Sterimol/L: 14.3617

Surface and Volume Properties
Accessible surface: 548.653	Positive charged surface: 401.3	Negative charged surface: 147.353	Volume: 314.125
Hydrophobic surface: 477.296	Hydrophilic surface: 71.357

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02825287
PUBCHEM-ZINC01849604