MMsINC Database Search


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MMsINC code: MMs00997093

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

O1CCOc2c1cc(Nc1nc(nc3c1cccc3)-c1cc(ccc1)C)cc2

InChI:

InChI=1/C23H19N3O2/c1-15-5-4-6-16(13-15)22-25-19-8-3-2-7-18(19)23(26-22)24-17-9-10-20-21(14-17)28-12-11-27-20/h2-10,13-14H,11-12H2,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.02 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -7.47518	SlogP: 5.12002	Reactive groups: 0

Topological Properties
Globularity: 0.0297398	Sterimol/B1: 3.0369	Sterimol/B2: 3.05338	Sterimol/B3: 3.51068
Sterimol/B4: 11.0744	Sterimol/L: 16.1683

Surface and Volume Properties
Accessible surface: 630.534	Positive charged surface: 394.668	Negative charged surface: 225.613	Volume: 356.25
Hydrophobic surface: 568.119	Hydrophilic surface: 62.415

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.