MMsINC Database Search


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MMsINC code: MMs00690379

Type: Neutral
Formula: C₂₃H₂₂N₃O+

SMILES:

O=C(Nc1ccccc1)c1cc2[n+](CC)c(n(c2cc1)-c1ccccc1)C

InChI:

InChI=1/C23H21N3O/c1-3-25-17(2)26(20-12-8-5-9-13-20)21-15-14-18(16-22(21)25)23(27)24-19-10-6-4-7-11-19/h4-16H,3H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.338 kcal/mol

Physical Properties
Molecular Weight: 356.449 g/mol	logS: -5.68156	SlogP: 4.76502	Reactive groups: 0

Topological Properties
Globularity: 0.0335652	Sterimol/B1: 2.55148	Sterimol/B2: 2.99366	Sterimol/B3: 3.75963
Sterimol/B4: 9.54452	Sterimol/L: 18.1426

Surface and Volume Properties
Accessible surface: 633.681	Positive charged surface: 382.514	Negative charged surface: 251.167	Volume: 363.25
Hydrophobic surface: 551.359	Hydrophilic surface: 82.322

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.