MMsINC Database Search


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MMsINC code: MMs00748134

Type: Neutral
Formula: C₂₄H₂₉NO₃

SMILES:

O(CCOCCOc1c2ncccc2ccc1)c1ccc(cc1C(C)(C)C)C

InChI:

InChI=1/C24H29NO3/c1-18-10-11-21(20(17-18)24(2,3)4)27-15-13-26-14-16-28-22-9-5-7-19-8-6-12-25-23(19)22/h5-12,17H,13-16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.914 kcal/mol

Physical Properties
Molecular Weight: 379.5 g/mol	logS: -6.19121	SlogP: 5.31512	Reactive groups: 0

Topological Properties
Globularity: 0.161143	Sterimol/B1: 2.61858	Sterimol/B2: 3.63722	Sterimol/B3: 6.15491
Sterimol/B4: 7.78717	Sterimol/L: 17.2343

Surface and Volume Properties
Accessible surface: 708.067	Positive charged surface: 489.34	Negative charged surface: 213.936	Volume: 394.75
Hydrophobic surface: 637.744	Hydrophilic surface: 70.323

Pharmacophoric Properties
Hydrogen bond donors: 0	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.