MMsINC Database Search


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MMsINC code: MMs00923962

Type: Neutral
Formula: C₂₄H₂₉NO₄

SMILES:

O(C(=O)c1ccc(NC(=O)COc2ccc(cc2)C(C)C)cc1)C1CCCCC1

InChI:

InChI=1/C24H29NO4/c1-17(2)18-10-14-21(15-11-18)28-16-23(26)25-20-12-8-19(9-13-20)24(27)29-22-6-4-3-5-7-22/h8-15,17,22H,3-7,16H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.392 kcal/mol

Physical Properties
Molecular Weight: 395.499 g/mol	logS: -6.78892	SlogP: 5.317	Reactive groups: 0

Topological Properties
Globularity: 0.0175702	Sterimol/B1: 2.09894	Sterimol/B2: 3.61188	Sterimol/B3: 4.85774
Sterimol/B4: 5.63902	Sterimol/L: 24.5165

Surface and Volume Properties
Accessible surface: 746.455	Positive charged surface: 500.421	Negative charged surface: 246.034	Volume: 399.875
Hydrophobic surface: 620.425	Hydrophilic surface: 126.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.