MMsINC Database Search


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MMsINC code: MMs00275400

Type: Neutral
Formula: C₂₄H₂₁N₂O+

SMILES:

OC(Cn1c2c(c3c1cccc3)cccc2)C[n+]1c2c(cccc2)ccc1

InChI:

InChI=1/C24H21N2O/c27-19(16-25-15-7-9-18-8-1-4-12-22(18)25)17-26-23-13-5-2-10-20(23)21-11-3-6-14-24(21)26/h1-15,19,27H,16-17H2/q+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.612 kcal/mol

Physical Properties
Molecular Weight: 353.445 g/mol	logS: -5.46543	SlogP: 4.8291	Reactive groups: 0

Topological Properties
Globularity: 0.0865612	Sterimol/B1: 2.65655	Sterimol/B2: 3.79286	Sterimol/B3: 4.39473
Sterimol/B4: 7.78551	Sterimol/L: 14.9321

Surface and Volume Properties
Accessible surface: 603.273	Positive charged surface: 335.057	Negative charged surface: 251.878	Volume: 357.625
Hydrophobic surface: 557.243	Hydrophilic surface: 46.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.