MMsINC Database Search


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MMsINC code: MMs01059055

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

o1c(nc(COc2ccccc2)c1C)-c1ccc(cc1)C(=O)NCc1ncccc1

InChI:

InChI=1/C24H21N3O3/c1-17-22(16-29-21-8-3-2-4-9-21)27-24(30-17)19-12-10-18(11-13-19)23(28)26-15-20-7-5-6-14-25-20/h2-14H,15-16H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.448 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -5.97847	SlogP: 5.08682	Reactive groups: 0

Topological Properties
Globularity: 0.0322757	Sterimol/B1: 2.29757	Sterimol/B2: 3.9056	Sterimol/B3: 4.10481
Sterimol/B4: 8.80539	Sterimol/L: 20.7258

Surface and Volume Properties
Accessible surface: 732.909	Positive charged surface: 437.482	Negative charged surface: 295.427	Volume: 391.375
Hydrophobic surface: 634.233	Hydrophilic surface: 98.676

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.