MMsINC Database Search


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MMsINC code: MMs00262185

Type: Neutral
Formula: C₂₄H₂₃N₃O₃

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2ccc(OCCCC)cc2)c(cc1)C

InChI:

InChI=1/C24H23N3O3/c1-3-4-14-29-19-11-9-17(10-12-19)23(28)26-20-15-18(8-7-16(20)2)24-27-22-21(30-24)6-5-13-25-22/h5-13,15H,3-4,14H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.873 kcal/mol

Physical Properties
Molecular Weight: 401.466 g/mol	logS: -8.37707	SlogP: 5.62942	Reactive groups: 0

Topological Properties
Globularity: 0.0118559	Sterimol/B1: 2.56867	Sterimol/B2: 3.78316	Sterimol/B3: 5.36955
Sterimol/B4: 7.23331	Sterimol/L: 23.4624

Surface and Volume Properties
Accessible surface: 724.455	Positive charged surface: 466.94	Negative charged surface: 257.515	Volume: 389.875
Hydrophobic surface: 602.825	Hydrophilic surface: 121.63

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.