MMsINC Database Search


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MMsINC code: MMs01956778

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

O(C)c1ccccc1-c1cnc(nc1-c1ccc(OCc2ccccc2)cc1O)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3267 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -6.93863	SlogP: 4.9524	Reactive groups: 0

Topological Properties
Globularity: 0.123137	Sterimol/B1: 2.35086	Sterimol/B2: 4.48683	Sterimol/B3: 7.06584
Sterimol/B4: 7.51322	Sterimol/L: 17.8678

Surface and Volume Properties
Accessible surface: 662.384	Positive charged surface: 440.05	Negative charged surface: 219.27	Volume: 383.75
Hydrophobic surface: 516.562	Hydrophilic surface: 145.822

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.