MMsINC Database Search


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MMsINC code: MMs00966466

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O=C1N(C(Nc2ccc(cc2)C(=O)C)c2c1cccc2)c1ncc(cc1)C

InChI:

InChI=1/C22H19N3O2/c1-14-7-12-20(23-13-14)25-21(18-5-3-4-6-19(18)22(25)27)24-17-10-8-16(9-11-17)15(2)26/h3-13,21,24H,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.392 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -4.36867	SlogP: 4.45922	Reactive groups: 0

Topological Properties
Globularity: 0.0876773	Sterimol/B1: 2.25933	Sterimol/B2: 3.03618	Sterimol/B3: 4.49817
Sterimol/B4: 10.1939	Sterimol/L: 15.8425

Surface and Volume Properties
Accessible surface: 605.241	Positive charged surface: 361.366	Negative charged surface: 243.876	Volume: 346.375
Hydrophobic surface: 496.863	Hydrophilic surface: 108.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.