MMsINC Database Search


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MMsINC code: MMs01032204

Type: Neutral
Formula: C₂₅H₂₆N₂O₄

SMILES:

O(C(=O)c1cc(n(CC(=O)Nc2cc(ccc2)C(=O)C)c1C)-c1ccc(cc1)C)CC

InChI:

InChI=1/C25H26N2O4/c1-5-31-25(30)22-14-23(19-11-9-16(2)10-12-19)27(17(22)3)15-24(29)26-21-8-6-7-20(13-21)18(4)28/h6-14H,5,15H2,1-4H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.415 kcal/mol

Physical Properties
Molecular Weight: 418.493 g/mol	logS: -5.92224	SlogP: 5.05634	Reactive groups: 0

Topological Properties
Globularity: 0.177456	Sterimol/B1: 2.87129	Sterimol/B2: 3.72142	Sterimol/B3: 6.42154
Sterimol/B4: 10.6862	Sterimol/L: 17.4067

Surface and Volume Properties
Accessible surface: 740.56	Positive charged surface: 450.334	Negative charged surface: 290.226	Volume: 413.5
Hydrophobic surface: 607.16	Hydrophilic surface: 133.4

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.