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MMsINC code: MMs01076477

Type: Neutral
Formula: C₂₃H₂₇N₃O₃

SMILES:

O(C)c1cc(ccc1OC)CCN(CC(=O)Nc1cc(nc2c1cccc2)C)C

InChI:

InChI=1/C23H27N3O3/c1-16-13-20(18-7-5-6-8-19(18)24-16)25-23(27)15-26(2)12-11-17-9-10-21(28-3)22(14-17)29-4/h5-10,13-14H,11-12,15H2,1-4H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.93 kcal/mol

Physical Properties
Molecular Weight: 393.487 g/mol	logS: -4.31692	SlogP: 3.67339	Reactive groups: 0

Topological Properties
Globularity: 0.0656647	Sterimol/B1: 2.18428	Sterimol/B2: 3.43785	Sterimol/B3: 5.51544
Sterimol/B4: 8.45368	Sterimol/L: 21.2832

Surface and Volume Properties
Accessible surface: 719.558	Positive charged surface: 532.394	Negative charged surface: 182.327	Volume: 393.75
Hydrophobic surface: 654.877	Hydrophilic surface: 64.681

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01076478
CHEMSTAR-ZINC00754669