MMsINC Database Search


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MMsINC code: MMs00788282

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C22H19N3O2/c1-2-27-19-12-8-17(9-13-19)22(26)23-18-10-6-16(7-11-18)20-15-25-14-4-3-5-21(25)24-20/h3-15H,2H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6524 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -5.35848	SlogP: 4.6986	Reactive groups: 0

Topological Properties
Globularity: 0.00758681	Sterimol/B1: 2.48076	Sterimol/B2: 3.2196	Sterimol/B3: 3.48874
Sterimol/B4: 4.59155	Sterimol/L: 22.9639

Surface and Volume Properties
Accessible surface: 660.1	Positive charged surface: 377.162	Negative charged surface: 282.937	Volume: 349.625
Hydrophobic surface: 562.553	Hydrophilic surface: 97.547

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.