MMsINC Database Search


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MMsINC code: MMs00997086

Type: Neutral
Formula: C₂₄H₂₃N₃O₃

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)COc2ccc(cc2)C(C)C)c(cc1)C

InChI:

InChI=1/C24H23N3O3/c1-15(2)17-8-10-19(11-9-17)29-14-22(28)26-20-13-18(7-6-16(20)3)24-27-23-21(30-24)5-4-12-25-23/h4-13,15H,14H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.501 kcal/mol

Physical Properties
Molecular Weight: 401.466 g/mol	logS: -8.86367	SlogP: 5.33912	Reactive groups: 0

Topological Properties
Globularity: 0.0164862	Sterimol/B1: 2.2291	Sterimol/B2: 3.33258	Sterimol/B3: 3.49534
Sterimol/B4: 11.5613	Sterimol/L: 21.1031

Surface and Volume Properties
Accessible surface: 716.642	Positive charged surface: 459.421	Negative charged surface: 257.221	Volume: 391.5
Hydrophobic surface: 573.324	Hydrophilic surface: 143.318

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.