MMsINC Database Search


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MMsINC code: MMs00680626

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H19N3O2/c1-27-18-11-9-15(10-12-18)13-21(26)23-17-6-4-5-16(14-17)22-24-19-7-2-3-8-20(19)25-22/h2-12,14H,13H2,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9154 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -6.57208	SlogP: 4.41967	Reactive groups: 0

Topological Properties
Globularity: 0.0560228	Sterimol/B1: 2.32252	Sterimol/B2: 3.51531	Sterimol/B3: 5.33495
Sterimol/B4: 9.3556	Sterimol/L: 17.0414

Surface and Volume Properties
Accessible surface: 659.783	Positive charged surface: 412.641	Negative charged surface: 247.143	Volume: 348.375
Hydrophobic surface: 578.328	Hydrophilic surface: 81.455

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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.