MMsINC Database Search


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MMsINC code: MMs01145287

Type: Neutral
Formula: C₂₃H₂₇N₃O₃

SMILES:

O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)NCCC(C)C)-c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.902 kcal/mol

Physical Properties
Molecular Weight: 393.487 g/mol	logS: -5.8932	SlogP: 4.3324	Reactive groups: 0

Topological Properties
Globularity: 0.0293976	Sterimol/B1: 2.44905	Sterimol/B2: 3.0523	Sterimol/B3: 3.81112
Sterimol/B4: 13.1978	Sterimol/L: 19.4438

Surface and Volume Properties
Accessible surface: 725.043	Positive charged surface: 504.312	Negative charged surface: 220.731	Volume: 396.125
Hydrophobic surface: 616.162	Hydrophilic surface: 108.881

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.