MMsINC Database Search


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MMsINC code: MMs00800672

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

Oc1ccc2ncccc2c1C(Nc1ncccc1)c1ccc(cc1)C

InChI:

InChI=1/C22H19N3O/c1-15-7-9-16(10-8-15)22(25-20-6-2-3-13-24-20)21-17-5-4-14-23-18(17)11-12-19(21)26/h2-14,22,26H,1H3,(H,24,25)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.613 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -4.47077	SlogP: 4.94082	Reactive groups: 0

Topological Properties
Globularity: 0.275435	Sterimol/B1: 3.72389	Sterimol/B2: 5.5459	Sterimol/B3: 5.92152
Sterimol/B4: 7.2706	Sterimol/L: 14.5268

Surface and Volume Properties
Accessible surface: 586.099	Positive charged surface: 360.933	Negative charged surface: 223.005	Volume: 339.125
Hydrophobic surface: 512.165	Hydrophilic surface: 73.934

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.