MMsINC Database Search


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MMsINC code: MMs03584752

Type: Neutral
Formula: C₂₂H₂₀N₃O₂+

SMILES:

O(C)c1ccc(OC)cc1C1[n+]2c([nH]c3c2cccc3)-c2c(N1)cccc2

InChI:

InChI=1/C22H19N3O2/c1-26-14-11-12-20(27-2)16(13-14)22-23-17-8-4-3-7-15(17)21-24-18-9-5-6-10-19(18)25(21)22/h3-13,22H,1-2H3,(H,23,24)/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8559 kcal/mol

Physical Properties
Molecular Weight: 358.421 g/mol	logS: -6.05455	SlogP: 4.2075	Reactive groups: 0

Topological Properties
Globularity: 0.189491	Sterimol/B1: 2.3301	Sterimol/B2: 2.34685	Sterimol/B3: 5.83751
Sterimol/B4: 9.07223	Sterimol/L: 13.4407

Surface and Volume Properties
Accessible surface: 582.416	Positive charged surface: 406.743	Negative charged surface: 175.673	Volume: 344.375
Hydrophobic surface: 506.124	Hydrophilic surface: 76.292

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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: 1

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Ions/Tautomers related molecules: no related molecules available.