MMsINC Database Search


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MMsINC code: MMs01260713

Type: Neutral
Formula: C₂₅H₂₄N₂O₄

SMILES:

O(C(=O)c1ccc(OC)cc1)c1c(Cc2[nH]c3c(n2)cccc3)c(C)c(O)c(C)c1C

InChI:

InChI=1/C25H24N2O4/c1-14-15(2)24(31-25(29)17-9-11-18(30-4)12-10-17)19(16(3)23(14)28)13-22-26-20-7-5-6-8-21(20)27-22/h5-12,28H,13H2,1-4H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.076 kcal/mol

Physical Properties
Molecular Weight: 416.477 g/mol	logS: -5.72323	SlogP: 5.01233	Reactive groups: 0

Topological Properties
Globularity: 0.157835	Sterimol/B1: 2.47283	Sterimol/B2: 2.72784	Sterimol/B3: 5.65146
Sterimol/B4: 11.5764	Sterimol/L: 16.7195

Surface and Volume Properties
Accessible surface: 666.947	Positive charged surface: 439.483	Negative charged surface: 227.464	Volume: 400.125
Hydrophobic surface: 585.395	Hydrophilic surface: 81.552

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.