MMsINC Database Search


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MMsINC code: MMs03021516

Type: Ionized
Formula: C₂₁H₃₀NO₂+

SMILES:

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

InChI:

InChI=1/C21H29NO2/c1-4-22(5-2)16-20(17-24-3)21(23,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20,23H,4-5,16-17H2,1-3H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0954 kcal/mol

Physical Properties
Molecular Weight: 328.476 g/mol	logS: -3.67069	SlogP: 2.4213	Reactive groups: 0

Topological Properties
Globularity: 0.250695	Sterimol/B1: 2.49007	Sterimol/B2: 5.84774	Sterimol/B3: 6.16686
Sterimol/B4: 6.32502	Sterimol/L: 13.2586

Surface and Volume Properties
Accessible surface: 602.82	Positive charged surface: 426.423	Negative charged surface: 176.397	Volume: 364.25
Hydrophobic surface: 532.885	Hydrophilic surface: 69.935

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03021515
PUBCHEM-ZINC03609680