MMsINC Database Search


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MMsINC code: MMs01054191

Type: Neutral
Formula: C₂₅H₂₀N₂O₄

SMILES:

O(C)c1cc(N2C=C(c3c(cccc3)C2=O)C(=O)Nc2ccc(cc2)C(=O)C)ccc1

InChI:

InChI=1/C25H20N2O4/c1-16(28)17-10-12-18(13-11-17)26-24(29)23-15-27(19-6-5-7-20(14-19)31-2)25(30)22-9-4-3-8-21(22)23/h3-15H,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.177 kcal/mol

Physical Properties
Molecular Weight: 412.445 g/mol	logS: -6.01252	SlogP: 4.5378	Reactive groups: 0

Topological Properties
Globularity: 0.0367628	Sterimol/B1: 3.46623	Sterimol/B2: 4.2507	Sterimol/B3: 4.4541
Sterimol/B4: 9.06368	Sterimol/L: 19.4057

Surface and Volume Properties
Accessible surface: 688.121	Positive charged surface: 402.094	Negative charged surface: 286.027	Volume: 388
Hydrophobic surface: 579.791	Hydrophilic surface: 108.33

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.