MMsINC Database Search


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MMsINC code: MMs02389349

Type: Neutral
Formula: C₂₄H₂₀N₃O+

SMILES:

[o+]1c2cc(Nc3ccccc3)c3c(c2nc2c1cc(N(C)C)cc2)cccc3

InChI:

InChI=1/C24H20N3O/c1-27(2)17-12-13-20-22(14-17)28-23-15-21(25-16-8-4-3-5-9-16)18-10-6-7-11-19(18)24(23)26-20/h3-15,25H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.368 kcal/mol

Physical Properties
Molecular Weight: 366.444 g/mol	logS: -7.05621	SlogP: 6.2249	Reactive groups: 0

Topological Properties
Globularity: 0.0215566	Sterimol/B1: 2.97862	Sterimol/B2: 3.33654	Sterimol/B3: 6.45846
Sterimol/B4: 7.70683	Sterimol/L: 15.8524

Surface and Volume Properties
Accessible surface: 637.117	Positive charged surface: 411.467	Negative charged surface: 215.557	Volume: 361
Hydrophobic surface: 581.438	Hydrophilic surface: 55.679

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.