MMsINC Database Search


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MMsINC code: MMs03135376

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H19N3O2/c1-27-18-12-6-15(7-13-18)14-21(26)23-17-10-8-16(9-11-17)22-24-19-4-2-3-5-20(19)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)=95.6761 kcal/mol

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

Topological Properties
Globularity: 0.0357191	Sterimol/B1: 2.22139	Sterimol/B2: 2.31164	Sterimol/B3: 5.09113
Sterimol/B4: 7.42578	Sterimol/L: 21.0107

Surface and Volume Properties
Accessible surface: 650.015	Positive charged surface: 411.16	Negative charged surface: 238.855	Volume: 347.625
Hydrophobic surface: 566.748	Hydrophilic surface: 83.267

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.