MMsINC Database Search


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MMsINC code: MMs00820291

Type: Ionized
Formula: C₂₃H₂₆N₃O+

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C[NH+]1CCN(CC1)c1ncccc1

InChI:

InChI=1/C23H25N3O/c1-2-6-21(7-3-1)19-27-22-11-9-20(10-12-22)18-25-14-16-26(17-15-25)23-8-4-5-13-24-23/h1-13H,14-19H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.61 kcal/mol

Physical Properties
Molecular Weight: 360.481 g/mol	logS: -3.97393	SlogP: 3.0985	Reactive groups: 0

Topological Properties
Globularity: 0.035592	Sterimol/B1: 3.62325	Sterimol/B2: 3.67858	Sterimol/B3: 3.95465
Sterimol/B4: 5.54698	Sterimol/L: 22.6605

Surface and Volume Properties
Accessible surface: 692.459	Positive charged surface: 479.353	Negative charged surface: 213.105	Volume: 377.875
Hydrophobic surface: 637.303	Hydrophilic surface: 55.156

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00820290
CHEMBRIDGE-ZINC04987232