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MMsINC code: MMs00767167

Type: Ionized
Formula: C₂₀H₂₆N₃O₂+

SMILES:

OCC[NH+]1CCN(CC1)C(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H25N3O2/c24-16-15-22-11-13-23(14-12-22)20(25)21-19(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19,24H,11-16H2,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0472 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -2.85394	SlogP: 0.7739	Reactive groups: 0

Topological Properties
Globularity: 0.0876804	Sterimol/B1: 2.51926	Sterimol/B2: 3.40841	Sterimol/B3: 4.0663
Sterimol/B4: 9.20865	Sterimol/L: 16.7536

Surface and Volume Properties
Accessible surface: 633.477	Positive charged surface: 445.413	Negative charged surface: 188.065	Volume: 351
Hydrophobic surface: 543.367	Hydrophilic surface: 90.11

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

MMs00767166
CHEMBRIDGE-ZINC04272469