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MMsINC code: MMs03041785

Type: Ionized
Formula: C₂₁H₂₇N₂O+

SMILES:

O(C)c1ccccc1-c1[nH]c2c(cc(cc2)CC)c1CCCC[NH3+]

InChI:

InChI=1/C21H26N2O/c1-3-15-11-12-19-18(14-15)16(8-6-7-13-22)21(23-19)17-9-4-5-10-20(17)24-2/h4-5,9-12,14,23H,3,6-8,13,22H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3195 kcal/mol

Physical Properties
Molecular Weight: 323.46 g/mol	logS: -5.21502	SlogP: 3.97044	Reactive groups: 0

Topological Properties
Globularity: 0.171724	Sterimol/B1: 4.44717	Sterimol/B2: 5.41122	Sterimol/B3: 5.8774
Sterimol/B4: 6.78221	Sterimol/L: 15.5107

Surface and Volume Properties
Accessible surface: 642.809	Positive charged surface: 491.776	Negative charged surface: 146.838	Volume: 351.25
Hydrophobic surface: 516.316	Hydrophilic surface: 126.493

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03041784
PUBCHEM-ZINC03687017