MMsINC Database Search


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MMsINC code: MMs00899402

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O=C1N2C=C(C=CC2=Nc2c1cccc2)C(=O)NCCc1ccc(cc1)C

InChI:

InChI=1/C22H19N3O2/c1-15-6-8-16(9-7-15)12-13-23-21(26)17-10-11-20-24-19-5-3-2-4-18(19)22(27)25(20)14-17/h2-11,14H,12-13H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4386 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -5.49814	SlogP: 3.29339	Reactive groups: 0

Topological Properties
Globularity: 0.0188263	Sterimol/B1: 3.37874	Sterimol/B2: 3.61741	Sterimol/B3: 3.61828
Sterimol/B4: 5.28352	Sterimol/L: 22.1442

Surface and Volume Properties
Accessible surface: 638.349	Positive charged surface: 356.704	Negative charged surface: 281.644	Volume: 346.875
Hydrophobic surface: 543.778	Hydrophilic surface: 94.571

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.