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MMsINC code: MMs03356278

Type: Ionized
Formula: C₂₀H₃₄NO+

SMILES:

OC(CC1CCC[NH+](Cc2ccccc2)C1CCC)(CC)C

InChI:

InChI=1/C20H33NO/c1-4-10-19-18(15-20(3,22)5-2)13-9-14-21(19)16-17-11-7-6-8-12-17/h6-8,11-12,18-19,22H,4-5,9-10,13-16H2,1-3H3/p+1/t18-,19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6831 kcal/mol

Physical Properties
Molecular Weight: 304.498 g/mol	logS: -3.76027	SlogP: 3.4677	Reactive groups: 0

Topological Properties
Globularity: 0.0950308	Sterimol/B1: 2.01591	Sterimol/B2: 3.63287	Sterimol/B3: 3.84012
Sterimol/B4: 8.93705	Sterimol/L: 17.5139

Surface and Volume Properties
Accessible surface: 593.797	Positive charged surface: 427.796	Negative charged surface: 166.002	Volume: 351.625
Hydrophobic surface: 501.592	Hydrophilic surface: 92.205

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs03356277
PUBCHEM-ZINC05714434