MMsINC Database Search


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MMsINC code: MMs00983887

Type: Neutral
Formula: C₂₅H₂₈N₂O₃

SMILES:

O(C(=O)c1c(C)c(n(CC(=O)Nc2c(cccc2C)C)c1C)-c1ccccc1)CC

InChI:

InChI=1/C25H28N2O3/c1-6-30-25(29)22-18(4)24(20-13-8-7-9-14-20)27(19(22)5)15-21(28)26-23-16(2)11-10-12-17(23)3/h7-14H,6,15H2,1-5H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.763 kcal/mol

Physical Properties
Molecular Weight: 404.51 g/mol	logS: -5.61746	SlogP: 5.47058	Reactive groups: 0

Topological Properties
Globularity: 0.180749	Sterimol/B1: 2.14911	Sterimol/B2: 3.14553	Sterimol/B3: 6.15898
Sterimol/B4: 11.6595	Sterimol/L: 15.3796

Surface and Volume Properties
Accessible surface: 701.998	Positive charged surface: 434.343	Negative charged surface: 267.655	Volume: 412.5
Hydrophobic surface: 618.946	Hydrophilic surface: 83.052

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.