MMsINC Database Search


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MMsINC code: MMs01841073

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

O(Cc1ccccc1)c1cc(O)c(cc1)-c1nc(ncc1-c1ccccc1)N

InChI:

InChI=1/C23H19N3O2/c24-23-25-14-20(17-9-5-2-6-10-17)22(26-23)19-12-11-18(13-21(19)27)28-15-16-7-3-1-4-8-16/h1-14,27H,15H2,(H2,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9424 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -6.88825	SlogP: 4.9438	Reactive groups: 0

Topological Properties
Globularity: 0.0586661	Sterimol/B1: 3.32941	Sterimol/B2: 3.50329	Sterimol/B3: 5.17545
Sterimol/B4: 6.74792	Sterimol/L: 17.9403

Surface and Volume Properties
Accessible surface: 645.004	Positive charged surface: 403.258	Negative charged surface: 236.663	Volume: 358.375
Hydrophobic surface: 491.979	Hydrophilic surface: 153.025

Pharmacophoric Properties
Hydrogen bond donors: 2	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.