MMsINC Database Search


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MMsINC code: MMs03580261

Type: Neutral
Formula: C₂₂H₂₀N₃O₂+

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1cc(ccc1)-c1[nH]c2[n+](c1)cccc2C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.703 kcal/mol

Physical Properties
Molecular Weight: 358.421 g/mol	logS: -6.15892	SlogP: 3.98972	Reactive groups: 0

Topological Properties
Globularity: 0.0123307	Sterimol/B1: 2.46803	Sterimol/B2: 3.15719	Sterimol/B3: 5.77287
Sterimol/B4: 6.39694	Sterimol/L: 19.0283

Surface and Volume Properties
Accessible surface: 648.179	Positive charged surface: 428.52	Negative charged surface: 219.66	Volume: 350.5
Hydrophobic surface: 535.167	Hydrophilic surface: 113.012

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.