MMsINC Database Search


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MMsINC code: MMs03175696

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

o1c(nnc1-c1ccccc1)-c1cc(NC(=O)COc2cc(C)c(cc2)C)ccc1

InChI:

InChI=1/C24H21N3O3/c1-16-11-12-21(13-17(16)2)29-15-22(28)25-20-10-6-9-19(14-20)24-27-26-23(30-24)18-7-4-3-5-8-18/h3-14H,15H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.478 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -9.03222	SlogP: 5.03794	Reactive groups: 0

Topological Properties
Globularity: 0.00975975	Sterimol/B1: 2.38297	Sterimol/B2: 3.80283	Sterimol/B3: 4.66588
Sterimol/B4: 7.58682	Sterimol/L: 22.6273

Surface and Volume Properties
Accessible surface: 721.151	Positive charged surface: 406.939	Negative charged surface: 314.212	Volume: 386.25
Hydrophobic surface: 602.285	Hydrophilic surface: 118.866

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.