MMsINC Database Search


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MMsINC code: MMs00676730

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(C)c1ccccc1CC(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3467 kcal/mol

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

Topological Properties
Globularity: 0.0483911	Sterimol/B1: 2.22046	Sterimol/B2: 2.45071	Sterimol/B3: 6.47243
Sterimol/B4: 7.27435	Sterimol/L: 19.5024

Surface and Volume Properties
Accessible surface: 648.986	Positive charged surface: 407.837	Negative charged surface: 241.149	Volume: 349.25
Hydrophobic surface: 575.552	Hydrophilic surface: 73.434

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.