MMsINC Database Search


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MMsINC code: MMs00983934

Type: Neutral
Formula: C₂₅H₂₈N₂O₄

SMILES:

O(C)c1ccc(cc1NC(=O)Cn1c(-c2ccccc2)c(C)c(C(OCC)=O)c1C)C

InChI:

InChI=1/C25H28N2O4/c1-6-31-25(29)23-17(3)24(19-10-8-7-9-11-19)27(18(23)4)15-22(28)26-20-14-16(2)12-13-21(20)30-5/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)=126.072 kcal/mol

Physical Properties
Molecular Weight: 420.509 g/mol	logS: -5.82082	SlogP: 5.17076	Reactive groups: 0

Topological Properties
Globularity: 0.124296	Sterimol/B1: 3.0677	Sterimol/B2: 3.19145	Sterimol/B3: 6.05582
Sterimol/B4: 10.7497	Sterimol/L: 17.1572

Surface and Volume Properties
Accessible surface: 743.211	Positive charged surface: 484.145	Negative charged surface: 259.067	Volume: 420.5
Hydrophobic surface: 652.659	Hydrophilic surface: 90.552

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.