MMsINC Database Search


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MMsINC code: MMs01131568

Type: Neutral
Formula: C₂₅H₂₃N₃O₃

SMILES:

O(C)c1cc(OC)ccc1-c1nn(c(c1)C(=O)Nc1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C25H23N3O3/c1-17-9-11-18(12-10-17)26-25(29)23-16-22(27-28(23)19-7-5-4-6-8-19)21-14-13-20(30-2)15-24(21)31-3/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)=139.439 kcal/mol

Physical Properties
Molecular Weight: 413.477 g/mol	logS: -6.63156	SlogP: 5.11722	Reactive groups: 0

Topological Properties
Globularity: 0.0244374	Sterimol/B1: 3.17209	Sterimol/B2: 3.23502	Sterimol/B3: 3.4713
Sterimol/B4: 10.0204	Sterimol/L: 19.4344

Surface and Volume Properties
Accessible surface: 724.614	Positive charged surface: 473.961	Negative charged surface: 250.654	Volume: 401.625
Hydrophobic surface: 670.663	Hydrophilic surface: 53.951

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.