MMsINC Database Search


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MMsINC code: MMs02842115

Type: Ionized
Formula: C₂₀H₂₈NO+

SMILES:

O(C(c1ccc(cc1)CCC)c1ccccc1)CC[NH+](C)C

InChI:

InChI=1/C20H27NO/c1-4-8-17-11-13-19(14-12-17)20(22-16-15-21(2)3)18-9-6-5-7-10-18/h5-7,9-14,20H,4,8,15-16H2,1-3H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1461 kcal/mol

Physical Properties
Molecular Weight: 298.45 g/mol	logS: -4.64684	SlogP: 2.98507	Reactive groups: 0

Topological Properties
Globularity: 0.123842	Sterimol/B1: 3.4093	Sterimol/B2: 4.51925	Sterimol/B3: 5.20053
Sterimol/B4: 6.56809	Sterimol/L: 16.1834

Surface and Volume Properties
Accessible surface: 609.767	Positive charged surface: 464.902	Negative charged surface: 144.865	Volume: 339.25
Hydrophobic surface: 542.825	Hydrophilic surface: 66.942

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02842114
PUBCHEM-ZINC01999758