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MMsINC code: MMs03414196

Type: Ionized
Formula: C₂₀H₂₈NO+

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3342 kcal/mol

Physical Properties
Molecular Weight: 298.45 g/mol	logS: -3.99867	SlogP: 3.2029	Reactive groups: 0

Topological Properties
Globularity: 0.135293	Sterimol/B1: 2.31049	Sterimol/B2: 5.51392	Sterimol/B3: 6.04496
Sterimol/B4: 6.16477	Sterimol/L: 15.3404

Surface and Volume Properties
Accessible surface: 631.28	Positive charged surface: 433.784	Negative charged surface: 197.496	Volume: 339.125
Hydrophobic surface: 573.637	Hydrophilic surface: 57.643

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

search links for this molecule:

Parent related molecule:

MMs03414195
PUBCHEM-ZINC05846880