MMsINC Database Search


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MMsINC code: MMs00921024

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O1CCOc2c1cc(Nc1n3C=C(C=Cc3nc1-c1ccccc1)C)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.869 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -5.20903	SlogP: 4.9525	Reactive groups: 0

Topological Properties
Globularity: 0.130966	Sterimol/B1: 2.13595	Sterimol/B2: 3.14696	Sterimol/B3: 4.63729
Sterimol/B4: 12.5979	Sterimol/L: 14.6521

Surface and Volume Properties
Accessible surface: 619.963	Positive charged surface: 396.195	Negative charged surface: 223.768	Volume: 345.625
Hydrophobic surface: 576.184	Hydrophilic surface: 43.779

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: 0

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Ions/Tautomers related molecules: no related molecules available.