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MMsINC code: MMs02344643

Type: Ionized
Formula: C₂₀H₂₇N₂O₂+

SMILES:

O(C)c1cc(N2CC[NH+](CC2)CC(O)Cc2ccccc2)ccc1

InChI:

InChI=1/C20H26N2O2/c1-24-20-9-5-8-18(15-20)22-12-10-21(11-13-22)16-19(23)14-17-6-3-2-4-7-17/h2-9,15,19,23H,10-14,16H2,1H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.926 kcal/mol

Physical Properties
Molecular Weight: 327.448 g/mol	logS: -3.01184	SlogP: 1.00367	Reactive groups: 0

Topological Properties
Globularity: 0.042355	Sterimol/B1: 2.66187	Sterimol/B2: 3.06193	Sterimol/B3: 4.34313
Sterimol/B4: 5.79594	Sterimol/L: 20.0782

Surface and Volume Properties
Accessible surface: 627.837	Positive charged surface: 464.381	Negative charged surface: 163.456	Volume: 347.75
Hydrophobic surface: 564.919	Hydrophilic surface: 62.918

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

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Parent related molecule:

MMs02344642
NCID-ZINC01719519