MMsINC Database Search


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MMsINC code: MMs00650556

Type: Neutral
Formula: C₂₄H₂₃NO₃

SMILES:

O(CC(=O)c1cc(C)c(cc1)C)c1cc(NC(=O)c2ccc(cc2)C)ccc1

InChI:

InChI=1/C24H23NO3/c1-16-7-10-19(11-8-16)24(27)25-21-5-4-6-22(14-21)28-15-23(26)20-12-9-17(2)18(3)13-20/h4-14H,15H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.718 kcal/mol

Physical Properties
Molecular Weight: 373.452 g/mol	logS: -6.92626	SlogP: 5.12586	Reactive groups: 0

Topological Properties
Globularity: 0.00809289	Sterimol/B1: 2.51081	Sterimol/B2: 3.13019	Sterimol/B3: 3.32328
Sterimol/B4: 7.44832	Sterimol/L: 22.579

Surface and Volume Properties
Accessible surface: 696.33	Positive charged surface: 392.56	Negative charged surface: 303.77	Volume: 373.125
Hydrophobic surface: 615.838	Hydrophilic surface: 80.492

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.