MMsINC Database Search


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MMsINC code: MMs01765641

Type: Neutral
Formula: C₂₄H₁₈N₂O₄

SMILES:

O1C2=C(C(N(C2=O)c2nc(ccc2)C)c2cc(O)ccc2)C(=O)c2cc(ccc12)C

InChI:

InChI=1/C24H18N2O4/c1-13-9-10-18-17(11-13)22(28)20-21(15-6-4-7-16(27)12-15)26(24(29)23(20)30-18)19-8-3-5-14(2)25-19/h3-12,21,27H,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.158 kcal/mol

Physical Properties
Molecular Weight: 398.418 g/mol	logS: -6.07584	SlogP: 4.11684	Reactive groups: 1

Topological Properties
Globularity: 0.0732554	Sterimol/B1: 3.41748	Sterimol/B2: 5.33593	Sterimol/B3: 5.72991
Sterimol/B4: 5.94167	Sterimol/L: 17.3674

Surface and Volume Properties
Accessible surface: 629.373	Positive charged surface: 366.657	Negative charged surface: 262.716	Volume: 369.5
Hydrophobic surface: 509.411	Hydrophilic surface: 119.962

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.