MMsINC Database Search


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MMsINC code: MMs02877556

Type: Neutral
Formula: C₂₃H₂₂N₃+

SMILES:

[n+]1(c2c(c3c(cc2)cccc3)ccc1\C=N\c1ccc(N(C)C)cc1)C

InChI:

InChI=1/C23H22N3/c1-25(2)19-11-9-18(10-12-19)24-16-20-13-14-22-21-7-5-4-6-17(21)8-15-23(22)26(20)3/h4-16H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.539 kcal/mol

Physical Properties
Molecular Weight: 340.45 g/mol	logS: -5.72599	SlogP: 4.9933	Reactive groups: 0

Topological Properties
Globularity: 0.0170544	Sterimol/B1: 2.09795	Sterimol/B2: 2.70062	Sterimol/B3: 3.51841
Sterimol/B4: 6.6211	Sterimol/L: 20.4184

Surface and Volume Properties
Accessible surface: 617.384	Positive charged surface: 411.769	Negative charged surface: 190.733	Volume: 352.875
Hydrophobic surface: 573.449	Hydrophilic surface: 43.935

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

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Ions/Tautomers related molecules: no related molecules available.