MMsINC Database Search


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MMsINC code: MMs00378813

Type: Neutral
Formula: C₂₃H₂₃N₃O₃

SMILES:

O(C)c1cc(ccc1OC)-c1nc2n(C=CC=C2)c1NCc1ccc(OC)cc1

InChI:

InChI=1/C23H23N3O3/c1-27-18-10-7-16(8-11-18)15-24-23-22(25-21-6-4-5-13-26(21)23)17-9-12-19(28-2)20(14-17)29-3/h4-14,24H,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=203.849 kcal/mol

Physical Properties
Molecular Weight: 389.455 g/mol	logS: -5.03766	SlogP: 4.9519	Reactive groups: 0

Topological Properties
Globularity: 0.10204	Sterimol/B1: 2.79762	Sterimol/B2: 4.63701	Sterimol/B3: 5.07876
Sterimol/B4: 10.9581	Sterimol/L: 16.9247

Surface and Volume Properties
Accessible surface: 691.147	Positive charged surface: 473.598	Negative charged surface: 217.549	Volume: 377.625
Hydrophobic surface: 645.637	Hydrophilic surface: 45.51

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.