MMsINC Database Search


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MMsINC code: MMs00533524

Type: Neutral
Formula: C₂₄H₂₉NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2ccc(cc2)C2CCCCC2)cc1)CCCC

InChI:

InChI=1/C24H29NO3/c1-2-3-17-28-24(27)21-13-15-22(16-14-21)25-23(26)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h9-16,18H,2-8,17H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9133 kcal/mol

Physical Properties
Molecular Weight: 379.5 g/mol	logS: -7.72878	SlogP: 5.9435	Reactive groups: 0

Topological Properties
Globularity: 0.0163013	Sterimol/B1: 2.22512	Sterimol/B2: 3.36314	Sterimol/B3: 3.97626
Sterimol/B4: 6.12322	Sterimol/L: 24.9313

Surface and Volume Properties
Accessible surface: 727.326	Positive charged surface: 491.532	Negative charged surface: 235.794	Volume: 391.625
Hydrophobic surface: 627.208	Hydrophilic surface: 100.118

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.