MMsINC Database Search


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MMsINC code: MMs02961109

Type: Neutral
Formula: C₂₅H₂₈N₂O₄

SMILES:

O(C)c1ccc(cc1)-c1n(CCC(=O)Nc2ccc(cc2)C)c(C)c(c1)C(OCC)=O

InChI:

InChI=1/C25H28N2O4/c1-5-31-25(29)22-16-23(19-8-12-21(30-4)13-9-19)27(18(22)3)15-14-24(28)26-20-10-6-17(2)7-11-20/h6-13,16H,5,14-15H2,1-4H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.477 kcal/mol

Physical Properties
Molecular Weight: 420.509 g/mol	logS: -5.54227	SlogP: 5.25244	Reactive groups: 0

Topological Properties
Globularity: 0.0310091	Sterimol/B1: 2.73821	Sterimol/B2: 3.90491	Sterimol/B3: 4.22472
Sterimol/B4: 9.55852	Sterimol/L: 21.3951

Surface and Volume Properties
Accessible surface: 754.183	Positive charged surface: 493.885	Negative charged surface: 260.298	Volume: 418.875
Hydrophobic surface: 641.893	Hydrophilic surface: 112.29

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.