MMsINC Database Search


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MMsINC code: MMs02802125

Type: Neutral
Formula: C₂₃H₂₆N₂O₃

SMILES:

O(CC)c1ccc(\N=C\2/c3cc(OC)cc4c3N(C/2=O)C(CC4C)(C)C)cc1

InChI:

InChI=1/C23H26N2O3/c1-6-28-16-9-7-15(8-10-16)24-20-19-12-17(27-5)11-18-14(2)13-23(3,4)25(21(18)19)22(20)26/h7-12,14H,6,13H2,1-5H3/b24-20+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.571 kcal/mol

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -5.83661	SlogP: 4.8471	Reactive groups: 0

Topological Properties
Globularity: 0.0517159	Sterimol/B1: 3.54788	Sterimol/B2: 3.8702	Sterimol/B3: 4.76121
Sterimol/B4: 5.52058	Sterimol/L: 17.3314

Surface and Volume Properties
Accessible surface: 620.784	Positive charged surface: 429.049	Negative charged surface: 191.735	Volume: 373.875
Hydrophobic surface: 479.727	Hydrophilic surface: 141.057

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.