MMsINC Database Search


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MMsINC code: MMs00192486

Type: Neutral
Formula: C₂₅H₂₃N₃O₃

SMILES:

O(C)c1cc(ccc1OC)-c1c(nn(c1NC(=O)C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H23N3O3/c1-17(29)26-25-23(19-14-15-21(30-2)22(16-19)31-3)24(18-10-6-4-7-11-18)27-28(25)20-12-8-5-9-13-20/h4-16H,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.369 kcal/mol

Physical Properties
Molecular Weight: 413.477 g/mol	logS: -6.98182	SlogP: 5.1819	Reactive groups: 0

Topological Properties
Globularity: 0.16016	Sterimol/B1: 1.97763	Sterimol/B2: 3.97658	Sterimol/B3: 4.84251
Sterimol/B4: 11.1341	Sterimol/L: 16.6752

Surface and Volume Properties
Accessible surface: 690.876	Positive charged surface: 454.621	Negative charged surface: 236.255	Volume: 402.625
Hydrophobic surface: 631.78	Hydrophilic surface: 59.096

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: 1

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Ions/Tautomers related molecules: no related molecules available.