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MMsINC code: MMs01815353

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

Oc1ccccc1-c1nc(NC(C)c2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C22H19N3O/c1-15(16-9-3-2-4-10-16)23-21-17-11-5-7-13-19(17)24-22(25-21)18-12-6-8-14-20(18)26/h2-15,26H,1H3,(H,23,24,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.069 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -6.66096	SlogP: 5.271	Reactive groups: 0

Topological Properties
Globularity: 0.0514186	Sterimol/B1: 2.10894	Sterimol/B2: 4.70126	Sterimol/B3: 5.13743
Sterimol/B4: 8.44872	Sterimol/L: 16.3031

Surface and Volume Properties
Accessible surface: 617.518	Positive charged surface: 339.876	Negative charged surface: 265.431	Volume: 340.25
Hydrophobic surface: 531.139	Hydrophilic surface: 86.379

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.