MMsINC Database Search


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MMsINC code: MMs02281167

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(C(=O)c1c2-c(nc1Nc1c3nccc(c3ccc1)C)ccccc2)CC

InChI:

InChI=1/C22H19N3O2/c1-3-27-22(26)19-16-8-5-4-6-10-17(16)24-21(19)25-18-11-7-9-15-14(2)12-13-23-20(15)18/h4-13H,3H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.708 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -5.6764	SlogP: 4.96332	Reactive groups: 0

Topological Properties
Globularity: 0.00926548	Sterimol/B1: 2.40005	Sterimol/B2: 2.54956	Sterimol/B3: 2.69336
Sterimol/B4: 10.0725	Sterimol/L: 16.5782

Surface and Volume Properties
Accessible surface: 623.04	Positive charged surface: 376.16	Negative charged surface: 235.976	Volume: 346
Hydrophobic surface: 545.417	Hydrophilic surface: 77.623

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.