MMsINC Database Search


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MMsINC code: MMs01096079

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1cc(ccc1C)-c1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.103 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -6.67108	SlogP: 4.79922	Reactive groups: 0

Topological Properties
Globularity: 0.0102553	Sterimol/B1: 2.31486	Sterimol/B2: 2.34007	Sterimol/B3: 2.98761
Sterimol/B4: 10.3427	Sterimol/L: 18.2961

Surface and Volume Properties
Accessible surface: 643.789	Positive charged surface: 388.067	Negative charged surface: 255.722	Volume: 347.375
Hydrophobic surface: 568.971	Hydrophilic surface: 74.818

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.