MMsINC Database Search


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MMsINC code: MMs00997087

Type: Neutral
Formula: C₂₄H₂₃N₃O₃

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2cc(OCC(C)C)ccc2)c(cc1)C

InChI:

InChI=1/C24H23N3O3/c1-15(2)14-29-19-7-4-6-17(12-19)23(28)26-20-13-18(10-9-16(20)3)24-27-22-21(30-24)8-5-11-25-22/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)=111.155 kcal/mol

Physical Properties
Molecular Weight: 401.466 g/mol	logS: -8.06362	SlogP: 5.48532	Reactive groups: 0

Topological Properties
Globularity: 0.0118899	Sterimol/B1: 2.14407	Sterimol/B2: 2.85169	Sterimol/B3: 3.15184
Sterimol/B4: 11.9797	Sterimol/L: 20.0501

Surface and Volume Properties
Accessible surface: 715.53	Positive charged surface: 451.1	Negative charged surface: 264.43	Volume: 391.125
Hydrophobic surface: 582.006	Hydrophilic surface: 133.524

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.