MMsINC Database Search


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MMsINC code: MMs01167735

Type: Neutral
Formula: C₂₅H₂₃N₃O₃

SMILES:

O(C)c1cc(OC)ccc1-c1nn(c(c1)C(=O)NCc1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H23N3O3/c1-30-20-13-14-21(24(15-20)31-2)22-16-23(28(27-22)19-11-7-4-8-12-19)25(29)26-17-18-9-5-3-6-10-18/h3-16H,17H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.565 kcal/mol

Physical Properties
Molecular Weight: 413.477 g/mol	logS: -6.10168	SlogP: 4.7529	Reactive groups: 0

Topological Properties
Globularity: 0.0450798	Sterimol/B1: 2.04669	Sterimol/B2: 3.60725	Sterimol/B3: 3.75735
Sterimol/B4: 13.2752	Sterimol/L: 16.0372

Surface and Volume Properties
Accessible surface: 737.498	Positive charged surface: 481.014	Negative charged surface: 256.484	Volume: 406
Hydrophobic surface: 672.846	Hydrophilic surface: 64.652

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.