MMsINC Database Search


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MMsINC code: MMs03199209

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

o1c(ccc1C)CN(C(=O)c1cc(nc2c1cccc2)-c1ccncc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1539 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -4.98346	SlogP: 4.73682	Reactive groups: 0

Topological Properties
Globularity: 0.0759057	Sterimol/B1: 2.23639	Sterimol/B2: 4.57816	Sterimol/B3: 5.87133
Sterimol/B4: 8.11624	Sterimol/L: 17.2425

Surface and Volume Properties
Accessible surface: 616.139	Positive charged surface: 393.391	Negative charged surface: 213.033	Volume: 347.5
Hydrophobic surface: 547.024	Hydrophilic surface: 69.115

Pharmacophoric Properties
Hydrogen bond donors: 0	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.