MMsINC Database Search


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MMsINC code: MMs00803026

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

o1nc(nc1CNC(=O)c1ccc(cc1)-c1ccccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C23H19N3O3/c1-28-20-13-11-18(12-14-20)22-25-21(29-26-22)15-24-23(27)19-9-7-17(8-10-19)16-5-3-2-4-6-16/h2-14H,15H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.899 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -7.57452	SlogP: 4.6086	Reactive groups: 0

Topological Properties
Globularity: 0.0358082	Sterimol/B1: 2.18304	Sterimol/B2: 2.85895	Sterimol/B3: 5.43415
Sterimol/B4: 8.06188	Sterimol/L: 21.669

Surface and Volume Properties
Accessible surface: 691.194	Positive charged surface: 383.546	Negative charged surface: 297.342	Volume: 367
Hydrophobic surface: 578.89	Hydrophilic surface: 112.304

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.