MMsINC Database Search


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MMsINC code: MMs03450445

Type: Neutral
Formula: C₂₂H₂₂N₃O+

SMILES:

O(CCC[n+]1c2c([nH]c1-c1ccc(N)cc1)cccc2)c1ccccc1

InChI:

InChI=1/C22H21N3O/c23-18-13-11-17(12-14-18)22-24-20-9-4-5-10-21(20)25(22)15-6-16-26-19-7-2-1-3-8-19/h1-5,7-14H,6,15-16H2,(H2,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1759 kcal/mol

Physical Properties
Molecular Weight: 344.438 g/mol	logS: -6.12723	SlogP: 4.4401	Reactive groups: 0

Topological Properties
Globularity: 0.0867822	Sterimol/B1: 3.49245	Sterimol/B2: 4.06192	Sterimol/B3: 6.36533
Sterimol/B4: 8.06039	Sterimol/L: 16.5496

Surface and Volume Properties
Accessible surface: 639.486	Positive charged surface: 403.032	Negative charged surface: 236.454	Volume: 347.5
Hydrophobic surface: 526.918	Hydrophilic surface: 112.568

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.