MMsINC Database Search


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MMsINC code: MMs00661036

Type: Neutral
Formula: C₂₅H₂₁N₃O₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2cn(nc2-c2ccc(cc2)C)-c2ccccc2)cc1)C

InChI:

InChI=1/C25H21N3O3/c1-17-8-10-18(11-9-17)23-22(16-28(27-23)21-6-4-3-5-7-21)24(29)26-20-14-12-19(13-15-20)25(30)31-2/h3-16H,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.701 kcal/mol

Physical Properties
Molecular Weight: 411.461 g/mol	logS: -6.75961	SlogP: 4.88662	Reactive groups: 0

Topological Properties
Globularity: 0.019508	Sterimol/B1: 1.969	Sterimol/B2: 2.72858	Sterimol/B3: 3.20792
Sterimol/B4: 13.3306	Sterimol/L: 20.0397

Surface and Volume Properties
Accessible surface: 725.016	Positive charged surface: 421.399	Negative charged surface: 303.616	Volume: 401.25
Hydrophobic surface: 632.055	Hydrophilic surface: 92.961

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.